/
testsel.html
1898 lines (1861 loc) · 128 KB
/
testsel.html
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<!DOCTYPE html>
<html>
<head>
<title>$3Dmol Test</title>
<script src="../build/3Dmol.js"></script>
<style> head, body {margin: 0; border: 0; padding: 0; max-height: 100vh}</style>
<script>
var glviewer = null;
var labels = [];
var m = null;
var posLobe = null;
var negLobe = null;
var m2 = null;
var atoms = null;
var moldata = "";
var l = null;
var modelgroup = null;
var receptorModel = null;
var ligandModel = null;
var molObj = null; //Object3D for each rendered model
var lastsurfstyle = true;
var voldata = null;
var toggleSurfTrans = function(surf) {
var opacity = !!(lastsurfstyle) ? 0.75 : 1;
glviewer.setSurfaceMaterialStyle(surf,{ 'opacity': opacity});
glviewer.render();
lastsurfstyle = !(lastsurfstyle);
};
var addLabels = function() {
var atoms = glviewer.getModel().selectedAtoms({atom : "CA"});
for (var a in atoms) {
var atom = atoms[a];
//if (atom.resn.trim() === "ASN") {
var l = glviewer.addLabel(atom.resn + " " + atom.resi, {inFront: true,
fontSize: 12, position: {x: atom.x, y: atom.y, z: atom.z} } );
atom.label = l;
labels.push(atom);
//}
}
};
var atomcallback = function(atom, viewer){
if (atom.clickLabel === undefined || !atom.clickLabel instanceof $3Dmol.Label) {
atom.clickLabel = viewer.addLabel(atom.elem + atom.serial,
{fontSize : 14,
position : {x:atom.x, y:atom.y, z:atom.z}});
atom.clicked = true;
}
//toggle label style
else{
if (atom.clicked) {
var newstyle = {fontSize: atom.clickLabel.fontSize, position: atom.clickLabel.stylespec.position,
backgroundColor: {r: 100, g: 0, b: 255, a: 0.8}};
viewer.setLabelStyle(atom.clickLabel, newstyle);
atom.clicked = !atom.clicked;
}
else {
viewer.removeLabel(atom.clickLabel);
atom.clickLabel = undefined;
atom.clicked = false;
}
}
};
var shapecallback = function(shape, viewer) {
if(shape.clickLabel === undefined || !shape.clickLabel instanceof $3Dmol.Label) {
shape.clickLabel = viewer.addLabel("Shape " + shape.id, {fontSize:14, position:
{x:shape.position.x, y:shape.position.y, z:shape.position.z}});
shape.clicked=true;
}
else {
if (shape.clicked) {
var newstyle = shape.clickLabel.stylespec;
newstyle.backgroundColor = {r:100, g:0, b:255, a:0.8};
viewer.setLabelStyle(shape.clickLabel, newstyle);
shape.clicked = !shape.clicked;
}
else {
viewer.removeLabel(shape.clickLabel);
shape.clickLabel = undefined;
shape.clicked = false;
}
}
};
$(document).ready(function() {
moldata = data = $("#moldata_pdb_large").val();
glviewer = $3Dmol.createViewer("gldiv", {defaultcolors: $3Dmol.rasmolElementColors});
glviewer.setBackgroundColor(0xffffff);
receptorModel = m = glviewer.addModel(data, "pdb");
atoms = m.selectedAtoms({}, m.atoms);
for (var i in atoms) {
var atom = atoms[i];
atom.clickable = true;
atom.callback = atomcallback;
}
glviewer.setStyle({}, {line:{}});
glviewer.mapAtomProperties($3Dmol.partialCharges);
glviewer.zoomTo();
glviewer.render();
});
</script>
</head>
<body>
<div id="gldiv" style="width: 100%; height: 80vh; margin: 0; padding: 0; border: 0; "></div>
<hr style="margin: 0;">
<br>
<input type="button" value="Stick" onclick="glviewer.setStyle({},{stick:{colorscheme:{prop:'b',gradient: new $3Dmol.Gradient.Sinebow(0,50)}}}); glviewer.render();"></input>
<input type="button" value="Line" onclick="glviewer.setStyle({},{line:{}}); glviewer.render();"></input>
<input type="button" value="Cross" onclick="glviewer.setStyle({},{cross:{linewidth:5}}); glviewer.render();"></input>
<input type="button" value="Sphere" onclick="glviewer.setStyle({},{sphere:{colorscheme:{prop:'b',gradient: new $3Dmol.Gradient.Sinebow($3Dmol.getPropertyRange(glviewer.selectedAtoms(),'b'))}}}); glviewer.render();"></input>
<input type="button" value="Cartoon" onclick="glviewer.setStyle({hetflag:false},{cartoon:{color: 'spectrum'}}); glviewer.render();"></input>
<input type="button" value="Trace" onclick="glviewer.setStyle({hetflag:false},{cartoon:{color: 'spectrum',style:'trace'}}); glviewer.render();"></input>
<input type="button" value="Label alpha C's" onclick="addLabels(glviewer); glviewer.render();"></input>
<br>
<input type="button" value="Surface1" onclick="surf1 = glviewer.addSurface($3Dmol.SurfaceType.VDW, {}, {hetflag:false},{hetflag:false},{chain:'B'});"></input>
<input type="button" value="Surface2" onclick="surf2 = glviewer.addSurface($3Dmol.SurfaceType.VDW, {map:{prop:'partialCharge',scheme:new $3Dmol.Gradient.RWB(-.6,.6)}, opacity:1}, {chain:'B'}, {chain:'B'},{chain:'A'},true);"></input>
<input type="button" value="RM Surface1" onclick="try{glviewer.removeSurface(surf1.surfid), lastsurfstyle = 1;}catch(e){};surf1 = undefined;"></input>
<input type="button" value="RM Surface2" onclick="try{glviewer.removeSurface(surf2.surfid), lastsurfstyle = 1;}catch(e){};surf2 = undefined;"></input>
<input type="button" value="T" onclick="toggleSurfTrans(surf1);"></input>
<br>
<input type="button" value="Recenter" onclick="glviewer.zoomTo();"></input>
<br>
<input id="pdbid" value="2POR" size=4><button onclick="glviewer.clear(); m = $3Dmol.download('pdb:' + $('#pdbid').val(), glviewer);">Download</button><br>
<textarea style="display: none;" id="moldata_download"></textarea>
<textarea style="display: none" id="moldata_test">
RDKit 3D
5 4 0 0 0 0 0 0 0 0999 V2000
2.5838 -0.0054 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -0.0027 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2815 0.0027 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 0.0054 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 3 3
3 4 3 3
4 5 2 0
M END
$$$$
</textarea>
<textarea style="display: none" id="moldata_benzene_sdf">
OpenBabel05131411233D
12 12 0 0 0 0 0 0 0 0999 V2000
0.3122 1.3530 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 0.4060 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -0.9469 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 -1.3529 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 0.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.3986 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3541 0.7199 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -1.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 -2.3986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3541 -0.7198 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8005 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 1 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 12 1 0 0 0 0
11 5 1 0 0 0 0
M END
</textarea>
<textarea style="display: none;" id="moldata_sdf_small_xy">v:U4C5Cr:4
-OEChem-12201211493D
9 8 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
M END
</textarea>
<textarea style="display: none;" id="moldata_sdf_small_yz">v:U4C5Cr:4
-OEChem-12201211493D
9 8 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 1.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 1.4142 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 1.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.0000 -1.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 -1.4142 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 -1.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
M END
</textarea>
<textarea style="display: none;" id="moldata_sdf_small">v:U4C5Cr:4
-OEChem-12201211493D
2 1 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
M END
</textarea>
<textarea style="display: none;" id="moldata_sdf_small2">v:U4C5Cr:4
-OEChem-12201211493D
4 3 0 1 0 0 0 0 0999 V2000
1.7096 1.6571 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.6951 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.9044 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 3.9094 -2.4070 N 0 3 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 2 3 0 0 0 0
2 4 1 0 0 0 0
</textarea>
<textarea style="display: none;" id="moldata_sdf">v:U4C5Cr:4
-OEChem-12201211493D
43 44 0 1 0 0 0 0 0999 V2000
-8.1967 0.5191 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6843 -0.2222 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4111 1.4960 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 0.0132 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 1.6571 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 3.1754 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5556 2.6951 -2.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 4.1749 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1130 1.7316 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6006 0.9902 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 1.9044 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 0.5391 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -0.6431 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1896 -0.7188 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 2.7837 1.6268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.4645 -4.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 -2.1586 3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5133 -4.3920 2.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 1.6002 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5989 1.9082 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6640 1.0826 1.3983 N 0 0 0 0 0 0 0 0 0 0 0 0
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4 10 1 0 0 0 0
10 21 1 0 0 0 0
5 11 1 0 0 0 0
11 30 1 0 0 0 0
12 30 1 0 0 0 0
12 38 1 0 0 0 0
13 31 1 0 0 0 0
13 36 1 0 0 0 0
14 32 1 0 0 0 0
14 37 1 0 0 0 0
21 36 1 0 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 29 1 0 0 0 0
29 37 1 0 0 0 0
30 39 1 0 0 0 0
27 31 1 0 0 0 0
31 38 1 0 0 0 0
28 32 1 0 0 0 0
32 39 1 0 0 0 0
17 33 1 0 0 0 0
18 33 1 0 0 0 0
27 33 1 0 0 0 0
19 34 1 0 0 0 0
20 34 1 0 0 0 0
28 34 1 0 0 0 0
7 35 1 0 0 0 0
35 40 1 0 0 0 0
1 3 2 0 0 0 0
2 4 2 0 0 0 0
5 7 2 0 0 0 0
9 10 2 0 0 0 0
6 11 2 0 0 0 0
12 41 2 0 0 0 0
13 42 2 0 0 0 0
14 43 2 0 0 0 0
8 35 2 0 0 0 0
M CHG 2 35 1 40 -1
M END
</textarea>
<textarea style="display: none;" id="moldata_xyz">
43
v:U4C5Cr:4
C -8.19670 0.51910 0.79890
C -7.68430 -0.22220 -0.26560
C -7.41110 1.49600 1.41070
C -6.38640 0.01320 -0.71880
C 1.70960 1.65710 -1.92420
C 1.08060 3.17540 -0.16290
C 1.55560 2.69510 -2.83220
C 0.94240 4.17490 -1.11540
C -6.11300 1.73160 0.95750
C -5.60060 0.99020 -0.10710
C 1.46840 1.90440 -0.57630
C 0.33750 0.53910 1.20560
C -2.75670 -0.64310 0.17590
C 4.18960 -0.71880 0.94650
C -5.29090 2.78370 1.62680
C -1.76050 -3.46450 -4.59010
C -0.72540 -2.15860 3.83480
C -0.51330 -4.39200 2.72680
C 6.68630 1.60020 -0.32050
C 7.59890 1.90820 1.98880
C -4.20660 1.22560 -0.61240
C -0.97640 -3.93460 -3.37520
C 0.36540 -3.20990 -3.25960
C 1.13470 -3.66400 -2.01730
C 2.48370 -2.95990 -1.84490
C 3.28630 -3.46660 -0.64370
C -1.63290 -2.44790 1.50930
C 5.10240 1.51720 1.62880
C 4.60410 -2.70470 -0.50260
C 1.62820 0.79460 0.43660
C -1.66450 -0.94640 1.19680
C 3.99120 0.79120 0.85960
C -0.53100 -2.87990 2.49820
C 6.53380 1.20070 1.14990
N 1.18100 3.90940 -2.40700
N -3.20930 0.66560 0.27110
N 4.35050 -1.29560 -0.30570
N -0.42170 -0.47950 0.63950
N 2.66400 1.08260 1.39830
O 1.04670 4.85340 -3.26900
O 0.04070 1.14920 2.23100
O -3.14300 -1.46310 -0.65440
O 4.24270 -1.32650 2.01370
</textarea>
<textarea style="display: none;" id="moldata_mol2">
@<TRIPOS>MOLECULE
v:U4C5Cr:4
96 97 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -8.1967 0.5191 0.7989 C.ar 1 LIG1 -0.0615
2 C -7.6843 -0.2222 -0.2656 C.ar 1 LIG1 -0.0614
3 C -7.4111 1.4960 1.4107 C.ar 1 LIG1 -0.0585
4 C -6.3864 0.0132 -0.7188 C.ar 1 LIG1 -0.0568
5 C 1.7096 1.6571 -1.9242 C.ar 1 LIG1 0.0085
6 C 1.0806 3.1754 -0.1629 C.ar 1 LIG1 0.0085
7 C 1.5556 2.6951 -2.8322 C.ar 1 LIG1 0.1831
8 C 0.9424 4.1749 -1.1154 C.ar 1 LIG1 0.1831
9 C -6.1130 1.7316 0.9575 C.ar 1 LIG1 -0.0458
10 C -5.6006 0.9902 -0.1071 C.ar 1 LIG1 -0.0274
11 C 1.4684 1.9044 -0.5763 C.ar 1 LIG1 -0.0104
12 C 0.3375 0.5391 1.2056 C.2 1 LIG1 0.2352
13 C -2.7567 -0.6431 0.1759 C.2 1 LIG1 0.2336
14 C 4.1896 -0.7188 0.9465 C.2 1 LIG1 0.2301
15 C -5.2909 2.7837 1.6268 C.3 1 LIG1 -0.0394
16 C -1.7605 -3.4645 -4.5901 C.3 1 LIG1 -0.0653
17 C -0.7254 -2.1586 3.8348 C.3 1 LIG1 -0.0626
18 C -0.5133 -4.3920 2.7268 C.3 1 LIG1 -0.0626
19 C 6.6863 1.6002 -0.3205 C.3 1 LIG1 -0.0626
20 C 7.5989 1.9082 1.9888 C.3 1 LIG1 -0.0626
21 C -4.2066 1.2256 -0.6124 C.3 1 LIG1 0.0371
22 C -0.9764 -3.9346 -3.3752 C.3 1 LIG1 -0.0559
23 C 0.3654 -3.2099 -3.2596 C.3 1 LIG1 -0.0533
24 C 1.1347 -3.6640 -2.0173 C.3 1 LIG1 -0.0530
25 C 2.4837 -2.9599 -1.8449 C.3 1 LIG1 -0.0516
26 C 3.2863 -3.4666 -0.6437 C.3 1 LIG1 -0.0374
27 C -1.6329 -2.4479 1.5093 C.3 1 LIG1 -0.0236
28 C 5.1024 1.5172 1.6288 C.3 1 LIG1 -0.0267
29 C 4.6041 -2.7047 -0.5026 C.3 1 LIG1 0.0116
30 C 1.6282 0.7946 0.4366 C.3 1 LIG1 0.1112
31 C -1.6645 -0.9464 1.1968 C.3 1 LIG1 0.0996
32 C 3.9912 0.7912 0.8596 C.3 1 LIG1 0.0858
33 C -0.5310 -2.8799 2.4982 C.3 1 LIG1 -0.0446
34 C 6.5338 1.2007 1.1499 C.3 1 LIG1 -0.0449
35 N 1.1810 3.9094 -2.4070 N.ar 1 LIG1 -0.1774
36 N -3.2093 0.6656 0.2711 N.am 1 LIG1 -0.3097
37 N 4.3505 -1.2956 -0.3057 N.am 1 LIG1 -0.3140
38 N -0.4217 -0.4795 0.6395 N.am 1 LIG1 -0.3024
39 N 2.6640 1.0826 1.3983 N.3 1 LIG1 -0.2914
40 O 1.0467 4.8534 -3.2690 O.co2 1 LIG1 -0.6198
41 O 0.0407 1.1492 2.2310 O.2 1 LIG1 -0.2737
42 O -3.1430 -1.4631 -0.6544 O.2 1 LIG1 -0.2738
43 O 4.2427 -1.3265 2.0137 O.2 1 LIG1 -0.2741
44 H -9.1571 0.3449 1.1340 H 1 LIG1 0.0618
45 H -8.2656 -0.9450 -0.7180 H 1 LIG1 0.0618
46 H -7.7902 2.0444 2.1985 H 1 LIG1 0.0620
47 H -6.0074 -0.5353 -1.5065 H 1 LIG1 0.0621
48 H 1.9978 0.7188 -2.2428 H 1 LIG1 0.0680
49 H 0.8991 3.3710 0.8340 H 1 LIG1 0.0680
50 H 1.7298 2.5317 -3.8362 H 1 LIG1 0.1389
51 H 0.6555 5.1239 -0.8288 H 1 LIG1 0.1389
52 H -5.8592 3.2344 2.4134 H 1 LIG1 0.0278
53 H -4.9884 3.5249 0.9168 H 1 LIG1 0.0278
54 H -4.4128 2.3336 2.0406 H 1 LIG1 0.0278
55 H -2.6909 -3.9905 -4.6401 H 1 LIG1 0.0230
56 H -1.1939 -3.6284 -5.4828 H 1 LIG1 0.0230
57 H -1.9536 -2.4159 -4.4999 H 1 LIG1 0.0230
58 H 0.0405 -2.4605 4.5183 H 1 LIG1 0.0232
59 H -1.6910 -2.3809 4.2387 H 1 LIG1 0.0232
60 H -0.6598 -1.1023 3.6772 H 1 LIG1 0.0232
61 H 0.2654 -4.6397 3.4175 H 1 LIG1 0.0232
62 H -0.3633 -4.9051 1.7999 H 1 LIG1 0.0232
63 H -1.4546 -4.6973 3.1337 H 1 LIG1 0.0232
64 H 7.6802 1.3793 -0.6494 H 1 LIG1 0.0232
65 H 6.4780 2.6423 -0.4447 H 1 LIG1 0.0232
66 H 5.9887 1.0433 -0.9105 H 1 LIG1 0.0232
67 H 8.5706 1.6572 1.6179 H 1 LIG1 0.0232
68 H 7.5100 1.6242 3.0166 H 1 LIG1 0.0232
69 H 7.4576 2.9664 1.9170 H 1 LIG1 0.0232
70 H -4.0366 2.2752 -0.7325 H 1 LIG1 0.0512
71 H -4.1166 0.7318 -1.5574 H 1 LIG1 0.0512
72 H -0.8162 -4.9910 -3.4315 H 1 LIG1 0.0263
73 H -1.5514 -3.7049 -2.5026 H 1 LIG1 0.0263
74 H 0.2073 -2.1522 -3.2248 H 1 LIG1 0.0265
75 H 0.9508 -3.4541 -4.1213 H 1 LIG1 0.0265
76 H 1.2855 -4.7226 -2.0563 H 1 LIG1 0.0265
77 H 0.5376 -3.3961 -1.1708 H 1 LIG1 0.0265
78 H 2.3282 -1.9053 -1.7527 H 1 LIG1 0.0266
79 H 3.0613 -3.1841 -2.7173 H 1 LIG1 0.0266
80 H 3.4789 -4.5139 -0.7482 H 1 LIG1 0.0280
81 H 2.7070 -3.2994 0.2402 H 1 LIG1 0.0280
82 H -1.5255 -2.9972 0.5974 H 1 LIG1 0.0290
83 H -2.5617 -2.6646 1.9944 H 1 LIG1 0.0290
84 H 5.0190 1.2890 2.6709 H 1 LIG1 0.0287
85 H 4.9552 2.5600 1.4394 H 1 LIG1 0.0287
86 H 5.2090 -2.8516 -1.3729 H 1 LIG1 0.0462
87 H 5.1280 -3.0812 0.3510 H 1 LIG1 0.0462
88 H 1.8938 -0.0730 -0.1305 H 1 LIG1 0.0607
89 H -1.8475 -0.4494 2.1265 H 1 LIG1 0.0594
90 H 4.0496 1.1372 -0.1512 H 1 LIG1 0.0557
91 H 0.4100 -2.6105 2.0659 H 1 LIG1 0.0296
92 H 6.6836 0.1475 1.2646 H 1 LIG1 0.0296
93 H -2.8323 1.2409 0.9754 H 1 LIG1 0.1491
94 H 4.2888 -0.7160 -1.0991 H 1 LIG1 0.1487
95 H -0.0920 -0.9035 -0.1856 H 1 LIG1 0.1495
96 H 2.5081 0.5418 2.2490 H 1 LIG1 0.1237
@<TRIPOS>BOND
1 1 2 ar
2 6 8 ar
3 3 9 ar
4 9 15 1
5 4 10 ar
6 10 21 1
7 5 11 ar
8 11 30 1
9 12 30 1
10 12 38 am
11 13 31 1
12 13 36 am
13 14 32 1
14 14 37 am
15 21 36 1
16 16 22 1
17 22 23 1
18 23 24 1
19 24 25 1
20 25 26 1
21 26 29 1
22 29 37 1
23 30 39 1
24 27 31 1
25 31 38 1
26 28 32 1
27 32 39 1
28 17 33 1
29 18 33 1
30 27 33 1
31 19 34 1
32 20 34 1
33 28 34 1
34 7 35 ar
35 35 40 1
36 1 3 ar
37 2 4 ar
38 5 7 ar
39 9 10 ar
40 6 11 ar
41 12 41 2
42 13 42 2
43 14 43 2
44 8 35 ar
45 1 44 1
46 2 45 1
47 3 46 1
48 4 47 1
49 5 48 1
50 6 49 1
51 7 50 1
52 8 51 1
53 15 52 1
54 15 53 1
55 15 54 1
56 16 55 1
57 16 56 1
58 16 57 1
59 17 58 1
60 17 59 1
61 17 60 1
62 18 61 1
63 18 62 1
64 18 63 1
65 19 64 1
66 19 65 1
67 19 66 1
68 20 67 1
69 20 68 1
70 20 69 1
71 21 70 1
72 21 71 1
73 22 72 1
74 22 73 1
75 23 74 1
76 23 75 1
77 24 76 1
78 24 77 1
79 25 78 1
80 25 79 1
81 26 80 1
82 26 81 1
83 27 82 1
84 27 83 1
85 28 84 1
86 28 85 1
87 29 86 1
88 29 87 1
89 30 88 1
90 31 89 1
91 32 90 1
92 33 91 1
93 34 92 1
94 36 93 1
95 37 94 1
96 38 95 1
97 39 96 1
</textarea>
<textarea style="display: none;" id="moldata_pdb_large">
HEADER COMPLEX (ONCOGENE PROTEIN/PEPTIDE) 30-SEP-96 1YCR
TITLE MDM2 BOUND TO THE TRANSACTIVATION DOMAIN OF P53
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MDM2;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 17 - 125;
COMPND 5 SYNONYM: MDM2;
COMPND 6 ENGINEERED: YES;
COMPND 7 MOL_ID: 2;
COMPND 8 MOLECULE: P53;
COMPND 9 CHAIN: B;
COMPND 10 FRAGMENT: RESIDUES 15 - 29;
COMPND 11 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET3D;
SOURCE 8 MOL_ID: 2
KEYWDS ANTI-ONCOGENE, DNA-BINDING, TRANSCRIPTION REGULATION,
KEYWDS 2 NUCLEAR PROTEIN, COMPLEX (ONCOGENE PROTEIN/PEPTIDE),
KEYWDS 3 PHOSPHORYLATION, ACTIVATOR
EXPDTA X-RAY DIFFRACTION
AUTHOR P.H.KUSSIE,N.P.PAVLETICH
REVDAT 2 24-FEB-09 1YCR 1 VERSN
REVDAT 1 19-NOV-97 1YCR 0
JRNL AUTH P.H.KUSSIE,S.GORINA,V.MARECHAL,B.ELENBAAS,J.MOREAU,
JRNL AUTH 2 A.J.LEVINE,N.P.PAVLETICH
JRNL TITL STRUCTURE OF THE MDM2 ONCOPROTEIN BOUND TO THE P53
JRNL TITL 2 TUMOR SUPPRESSOR TRANSACTIVATION DOMAIN.
JRNL REF SCIENCE V. 274 948 1996
JRNL REFN ISSN 0036-8075
JRNL PMID 8875929
JRNL DOI 10.1126/SCIENCE.274.5289.948
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. 2.60 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : TNT, X-PLOR 3.1
REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00
REMARK 3 DATA CUTOFF (SIGMA(F)) : 1.000
REMARK 3 COMPLETENESS FOR RANGE (%) : NULL
REMARK 3 NUMBER OF REFLECTIONS : 3293
REMARK 3
REMARK 3 USING DATA ABOVE SIGMA CUTOFF.
REMARK 3 CROSS-VALIDATION METHOD : NULL
REMARK 3 FREE R VALUE TEST SET SELECTION : NULL
REMARK 3 R VALUE (WORKING + TEST SET) : 0.200
REMARK 3 R VALUE (WORKING SET) : 0.200
REMARK 3 FREE R VALUE : 0.276
REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT : NULL
REMARK 3
REMARK 3 USING ALL DATA, NO SIGMA CUTOFF.
REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL
REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE (NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL
REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : NULL
REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : NULL
REMARK 3
REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
REMARK 3 PROTEIN ATOMS : 819
REMARK 3 NUCLEIC ACID ATOMS : 0
REMARK 3 HETEROGEN ATOMS : 0
REMARK 3 SOLVENT ATOMS : 0
REMARK 3
REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : NULL
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT
REMARK 3 BOND LENGTHS (A) : NULL ; NULL ; NULL
REMARK 3 BOND ANGLES (DEGREES) : NULL ; NULL ; NULL
REMARK 3 TORSION ANGLES (DEGREES) : NULL ; NULL ; NULL
REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL
REMARK 3 TRIGONAL CARBON PLANES (A) : NULL ; NULL ; NULL
REMARK 3 GENERAL PLANES (A) : NULL ; NULL ; NULL
REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : NULL ; NULL ; NULL
REMARK 3 NON-BONDED CONTACTS (A) : NULL ; NULL ; NULL
REMARK 3
REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL
REMARK 3
REMARK 3 BULK SOLVENT MODELING.
REMARK 3 METHOD USED : NULL
REMARK 3 KSOL : NULL
REMARK 3 BSOL : NULL
REMARK 3
REMARK 3 RESTRAINT LIBRARIES.
REMARK 3 STEREOCHEMISTRY : NULL
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1YCR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 25-JUL-96
REMARK 200 TEMPERATURE (KELVIN) : NULL
REMARK 200 PH : NULL
REMARK 200 NUMBER OF CRYSTALS USED : NULL
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : N
REMARK 200 RADIATION SOURCE : NULL
REMARK 200 BEAMLINE : NULL
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : IMAGE PLATE
REMARK 200 DETECTOR MANUFACTURER : RIGAKU
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL
REMARK 200 DATA SCALING SOFTWARE : NULL
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 3559
REMARK 200 RESOLUTION RANGE HIGH (A) : NULL
REMARK 200 RESOLUTION RANGE LOW (A) : NULL
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 90.0
REMARK 200 DATA REDUNDANCY : 4.500
REMARK 200 R MERGE (I) : 0.05200
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL
REMARK 200 COMPLETENESS FOR SHELL (%) : NULL
REMARK 200 DATA REDUNDANCY IN SHELL : NULL
REMARK 200 R MERGE FOR SHELL (I) : NULL
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: NULL
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL
REMARK 200 SOFTWARE USED: X-PLOR 3.1
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 41.03
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.09
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: NULL
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21
REMARK 290
REMARK 290 SYMOP SYMMETRY
REMARK 290 NNNMMM OPERATOR
REMARK 290 1555 X,Y,Z
REMARK 290 2555 -X,-Y,Z+1/2
REMARK 290 3555 -X,Y,-Z+1/2
REMARK 290 4555 X,-Y,-Z
REMARK 290 5555 X+1/2,Y+1/2,Z
REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2
REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2
REMARK 290 8555 X+1/2,-Y+1/2,-Z
REMARK 290
REMARK 290 WHERE NNN -> OPERATOR NUMBER
REMARK 290 MMM -> TRANSLATION VECTOR
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
REMARK 290 RELATED MOLECULES.
REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 27.42650
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 27.42650
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 21.70700
REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 50.27300
REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000
REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 21.70700
REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 50.27300
REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 27.42650
REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 21.70700
REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 50.27300
REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 27.42650
REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 21.70700
REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 50.27300
REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000
REMARK 290
REMARK 290 REMARK: NULL
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 1440 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 5440 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 SER A 17
REMARK 465 GLN A 18
REMARK 465 ILE A 19
REMARK 465 PRO A 20
REMARK 465 ALA A 21
REMARK 465 SER A 22
REMARK 465 GLU A 23
REMARK 465 GLN A 24
REMARK 465 VAL A 110
REMARK 465 ASN A 111
REMARK 465 GLN A 112
REMARK 465 GLN A 113
REMARK 465 GLU A 114
REMARK 465 SER A 115
REMARK 465 SER A 116
REMARK 465 ASP A 117
REMARK 465 SER A 118
REMARK 465 GLY A 119
REMARK 465 THR A 120
REMARK 465 SER A 121
REMARK 465 VAL A 122
REMARK 465 SER A 123
REMARK 465 GLU A 124
REMARK 465 ASN A 125
REMARK 465 SER B 15
REMARK 465 GLN B 16
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 ALA A 43 90.74 -69.28
REMARK 500 ARG A 65 45.24 28.06
REMARK 500 GLN A 71 79.07 -105.81
REMARK 500 CYS A 77 18.22 -140.46
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1YCR A 17 125 UNP Q00987 MDM2_HUMAN 17 125
DBREF 1YCR B 15 29 UNP P04637 P53_HUMAN 15 29
SEQRES 1 A 109 SER GLN ILE PRO ALA SER GLU GLN GLU THR LEU VAL ARG
SEQRES 2 A 109 PRO LYS PRO LEU LEU LEU LYS LEU LEU LYS SER VAL GLY
SEQRES 3 A 109 ALA GLN LYS ASP THR TYR THR MET LYS GLU VAL LEU PHE
SEQRES 4 A 109 TYR LEU GLY GLN TYR ILE MET THR LYS ARG LEU TYR ASP
SEQRES 5 A 109 GLU LYS GLN GLN HIS ILE VAL TYR CYS SER ASN ASP LEU
SEQRES 6 A 109 LEU GLY ASP LEU PHE GLY VAL PRO SER PHE SER VAL LYS
SEQRES 7 A 109 GLU HIS ARG LYS ILE TYR THR MET ILE TYR ARG ASN LEU
SEQRES 8 A 109 VAL VAL VAL ASN GLN GLN GLU SER SER ASP SER GLY THR
SEQRES 9 A 109 SER VAL SER GLU ASN
SEQRES 1 B 15 SER GLN GLU THR PHE SER ASP LEU TRP LYS LEU LEU PRO
SEQRES 2 B 15 GLU ASN
HELIX 1 1 PRO A 32 VAL A 41 1 10
HELIX 2 2 MET A 50 THR A 63 1 14
HELIX 3 3 LEU A 81 PHE A 86 1 6
HELIX 4 4 HIS A 96 ASN A 106 1 11
HELIX 5 5 PHE B 19 LEU B 25 1 7
SHEET 1 A 2 ILE A 74 TYR A 76 0
SHEET 2 A 2 SER A 90 SER A 92 -1 N PHE A 91 O VAL A 75
CRYST1 43.414 100.546 54.853 90.00 90.00 90.00 C 2 2 21 8
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.023034 0.000000 0.000000 0.00000
SCALE2 0.000000 0.009946 0.000000 0.00000
SCALE3 0.000000 0.000000 0.018231 0.00000
ATOM 1 N GLU A 25 10.801 -12.147 -5.180 1.00 49.08 N
ATOM 2 CA GLU A 25 11.124 -13.382 -4.414 1.00 50.43 C
ATOM 3 C GLU A 25 11.769 -12.878 -3.130 1.00 49.75 C
ATOM 4 O GLU A 25 11.175 -12.047 -2.441 1.00 49.34 O
ATOM 5 CB GLU A 25 12.075 -14.259 -5.228 1.00 53.69 C
ATOM 6 CG GLU A 25 11.564 -14.543 -6.638 1.00 57.47 C
ATOM 7 CD GLU A 25 12.414 -15.556 -7.397 1.00 61.03 C
ATOM 8 OE1 GLU A 25 12.439 -16.745 -6.995 1.00 61.91 O
ATOM 9 OE2 GLU A 25 13.043 -15.163 -8.409 1.00 62.06 O
ATOM 10 N THR A 25Z 12.965 -13.355 -2.800 1.00 49.81 N
ATOM 11 CA THR A 25Z 13.656 -12.864 -1.611 1.00 48.43 C
ATOM 12 C THR A 25Z 14.518 -11.718 -2.102 1.00 44.63 C
ATOM 13 O THR A 25Z 15.519 -11.956 -2.778 1.00 45.84 O
ATOM 14 CB THR A 25Z 14.598 -13.915 -1.009 1.00 49.13 C
ATOM 15 OG1 THR A 25Z 15.478 -14.396 -2.032 1.00 49.45 O
ATOM 16 CG2 THR A 25Z 13.804 -15.068 -0.397 1.00 49.70 C
ATOM 17 N LEU A 27 14.081 -10.486 -1.869 1.00 38.63 N
ATOM 18 CA LEU A 27 14.863 -9.337 -2.294 1.00 35.16 C
ATOM 19 C LEU A 27 15.877 -8.978 -1.213 1.00 32.59 C
ATOM 20 O LEU A 27 15.495 -8.696 -0.082 1.00 30.66 O
ATOM 21 CB LEU A 27 13.960 -8.146 -2.616 1.00 32.87 C
ATOM 22 CG LEU A 27 13.336 -8.100 -4.010 1.00 29.89 C
ATOM 23 CD1 LEU A 27 13.942 -6.978 -4.794 1.00 29.32 C
ATOM 24 CD2 LEU A 27 13.546 -9.397 -4.744 1.00 27.86 C
ATOM 25 N VAL A 28 17.162 -9.063 -1.553 1.00 30.41 N
ATOM 26 CA VAL A 28 18.243 -8.753 -0.623 1.00 26.97 C
ATOM 27 C VAL A 28 19.056 -7.585 -1.146 1.00 29.59 C
ATOM 28 O VAL A 28 18.977 -7.247 -2.329 1.00 29.91 O
ATOM 29 CB VAL A 28 19.188 -9.980 -0.384 1.00 20.37 C
ATOM 30 CG1 VAL A 28 18.428 -11.110 0.261 1.00 17.22 C
ATOM 31 CG2 VAL A 28 19.819 -10.441 -1.688 1.00 19.17 C
ATOM 32 N ARG A 29 19.785 -6.941 -0.241 1.00 33.20 N
ATOM 33 CA ARG A 29 20.650 -5.812 -0.577 1.00 37.19 C
ATOM 34 C ARG A 29 22.031 -6.257 -0.132 1.00 34.37 C
ATOM 35 O ARG A 29 22.238 -6.530 1.050 1.00 35.05 O
ATOM 36 CB ARG A 29 20.239 -4.577 0.213 1.00 46.45 C
ATOM 37 CG ARG A 29 20.885 -3.295 -0.264 1.00 56.87 C
ATOM 38 CD ARG A 29 20.354 -2.071 0.489 1.00 62.95 C
ATOM 39 NE ARG A 29 18.892 -1.904 0.445 1.00 67.51 N
ATOM 40 CZ ARG A 29 18.168 -1.674 -0.657 1.00 69.80 C
ATOM 41 NH1 ARG A 29 18.743 -1.578 -1.853 1.00 70.00 N
ATOM 42 NH2 ARG A 29 16.853 -1.509 -0.560 1.00 70.00 N
ATOM 43 N PRO A 30 22.976 -6.407 -1.075 1.00 32.61 N
ATOM 44 CA PRO A 30 24.328 -6.842 -0.726 1.00 31.66 C
ATOM 45 C PRO A 30 25.179 -5.801 0.008 1.00 31.16 C
ATOM 46 O PRO A 30 25.136 -4.598 -0.297 1.00 33.84 O
ATOM 47 CB PRO A 30 24.915 -7.215 -2.086 1.00 31.15 C
ATOM 48 CG PRO A 30 24.291 -6.227 -2.989 1.00 31.13 C
ATOM 49 CD PRO A 30 22.853 -6.222 -2.532 1.00 32.34 C
ATOM 50 N LYS A 31 25.928 -6.279 0.997 1.00 26.84 N
ATOM 51 CA LYS A 31 26.812 -5.440 1.782 1.00 25.65 C
ATOM 52 C LYS A 31 27.962 -4.950 0.897 1.00 25.77 C
ATOM 53 O LYS A 31 28.271 -5.569 -0.123 1.00 24.89 O
ATOM 54 CB LYS A 31 27.298 -6.203 3.022 1.00 27.30 C
ATOM 55 CG LYS A 31 26.247 -6.219 4.140 1.00 28.71 C
ATOM 56 CD LYS A 31 26.650 -7.040 5.370 1.00 31.15 C
ATOM 57 CE LYS A 31 25.543 -6.988 6.439 1.00 31.90 C
ATOM 58 NZ LYS A 31 25.561 -8.096 7.463 1.00 32.60 N
ATOM 59 N PRO A 32 28.632 -3.852 1.294 1.00 27.32 N
ATOM 60 CA PRO A 32 29.752 -3.210 0.585 1.00 28.83 C
ATOM 61 C PRO A 32 30.758 -4.109 -0.155 1.00 28.49 C
ATOM 62 O PRO A 32 30.962 -3.960 -1.368 1.00 26.97 O
ATOM 63 CB PRO A 32 30.415 -2.397 1.693 1.00 30.47 C
ATOM 64 CG PRO A 32 29.249 -1.972 2.513 1.00 29.36 C
ATOM 65 CD PRO A 32 28.486 -3.257 2.637 1.00 27.44 C
ATOM 66 N LEU A 33 31.405 -5.018 0.569 1.00 28.99 N
ATOM 67 CA LEU A 33 32.370 -5.908 -0.059 1.00 30.75 C
ATOM 68 C LEU A 33 31.709 -6.751 -1.160 1.00 29.16 C
ATOM 69 O LEU A 33 32.216 -6.834 -2.292 1.00 28.31 O
ATOM 70 CB LEU A 33 33.014 -6.811 1.000 1.00 34.41 C
ATOM 71 CG LEU A 33 34.513 -6.663 1.322 1.00 36.11 C
ATOM 72 CD1 LEU A 33 34.816 -5.269 1.837 1.00 35.52 C
ATOM 73 CD2 LEU A 33 34.923 -7.714 2.356 1.00 36.44 C
ATOM 74 N LEU A 34 30.544 -7.316 -0.838 1.00 26.60 N
ATOM 75 CA LEU A 34 29.801 -8.160 -1.765 1.00 24.24 C
ATOM 76 C LEU A 34 29.264 -7.399 -2.961 1.00 23.47 C
ATOM 77 O LEU A 34 29.189 -7.933 -4.068 1.00 24.63 O
ATOM 78 CB LEU A 34 28.655 -8.872 -1.044 1.00 23.85 C
ATOM 79 CG LEU A 34 27.797 -9.797 -1.918 1.00 22.79 C
ATOM 80 CD1 LEU A 34 28.677 -10.890 -2.495 1.00 20.28 C
ATOM 81 CD2 LEU A 34 26.620 -10.369 -1.110 1.00 22.38 C