/
2POR.cif
4416 lines (4414 loc) · 313 KB
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2POR.cif
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data_2POR
#
_entry.id 2POR
#
_audit_conform.dict_name mmcif_pdbx.dic
_audit_conform.dict_version 4.016
_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
#
_database_2.database_id PDB
_database_2.database_code 2POR
#
loop_
_database_PDB_rev.num
_database_PDB_rev.date
_database_PDB_rev.date_original
_database_PDB_rev.status
_database_PDB_rev.replaces
_database_PDB_rev.mod_type
1 1993-07-15 1992-04-24 ? 2POR 0
2 2003-04-01 ? ? 2POR 1
3 2009-02-24 ? ? 2POR 1
4 2011-07-13 ? ? 2POR 1
5 2011-11-16 ? ? 2POR 1
#
loop_
_database_PDB_rev_record.rev_num
_database_PDB_rev_record.type
_database_PDB_rev_record.details
2 JRNL ?
3 VERSN ?
4 VERSN ?
5 HETATM ?
#
_pdbx_database_status.status_code REL
_pdbx_database_status.entry_id 2POR
_pdbx_database_status.deposit_site ?
_pdbx_database_status.process_site ?
_pdbx_database_status.status_code_sf REL
_pdbx_database_status.status_code_mr ?
_pdbx_database_status.SG_entry ?
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
'Weiss, M.S.' 1
'Schulz, G.E.' 2
#
loop_
_citation.id
_citation.title
_citation.journal_abbrev
_citation.journal_volume
_citation.page_first
_citation.page_last
_citation.year
_citation.journal_id_ASTM
_citation.country
_citation.journal_id_ISSN
_citation.journal_id_CSD
_citation.book_publisher
_citation.pdbx_database_id_PubMed
_citation.pdbx_database_id_DOI
primary 'Structure of porin refined at 1.8 A resolution.' J.Mol.Biol. 227 493
509 1992 JMOBAK UK 0022-2836 0070 ? 1328651 '10.1016/0022-2836(92)90903-W'
1 'Molecular Architecture and Electrostatic Properties of a Bacterial Porin' Science 254 1627 ?
1991 SCIEAS US 0036-8075 0038 ? ? ?
2 'Primary Structure of Porin from Rhodobacter Capsulatus' Eur.J.Biochem. 199 587 ?
1991 EJBCAI IX 0014-2956 0262 ? ? ?
3 'The Structure of Porin from Rhodobacter Capsulatus at 1.8 Angstroms Resolution' 'FEBS Lett.' 280 379 ?
1991 FEBLAL NE 0014-5793 0165 ? ? ?
4 'Crystals of an Integral Membrane Protein Diffracting to 1.8 Angstroms Resolution' J.Mol.Biol. 217 9 ?
1991 JMOBAK UK 0022-2836 0070 ? ? ?
5 'The Three-Dimensional Structure of Porin from Rhodobacter Capsulatus at 3 Angstroms Resolution' 'FEBS Lett.' 267 268 ?
1990 FEBLAL NE 0014-5793 0165 ? ? ?
6 'The Structure of Porin from Rhodobacter Capsulatus at 0.6 Nm Resolution' 'FEBS Lett.' 256 143 ?
1989 FEBLAL NE 0014-5793 0165 ? ? ?
7 'Crystallization and Preliminary X-Ray Analysis of Porin from Rhodobacter Capsulatus' 'FEBS Lett.' 242 405 ?
1989 FEBLAL NE 0014-5793 0165 ? ? ?
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary 'Weiss, M.S.' 1
primary 'Schulz, G.E.' 2
1 'Weiss, M.S.' 3
1 'Abele, U.' 4
1 'Weckesser, J.' 5
1 'Welte, W.' 6
1 'Schiltz, E.' 7
1 'Schulz, G.E.' 8
2 'Schiltz, E.' 9
2 'Kreusch, A.' 10
2 'Nestel, U.' 11
2 'Schulz, G.E.' 12
3 'Weiss, M.S.' 13
3 'Kreusch, A.' 14
3 'Schiltz, E.' 15
3 'Nestel, U.' 16
3 'Welte, W.' 17
3 'Weckesser, J.' 18
3 'Schulz, G.E.' 19
4 'Kreusch, A.' 20
4 'Weiss, M.S.' 21
4 'Welte, W.' 22
4 'Weckesser, J.' 23
4 'Schulz, G.E.' 24
5 'Weiss, M.S.' 25
5 'Wacker, T.' 26
5 'Weckesser, J.' 27
5 'Welte, W.' 28
5 'Schulz, G.E.' 29
6 'Weiss, M.S.' 30
6 'Wacker, T.' 31
6 'Nestel, U.' 32
6 'Woitzik, D.' 33
6 'Weckesser, J.' 34
6 'Kreutz, W.' 35
6 'Welte, W.' 36
6 'Schulz, G.E.' 37
7 'Nestel, U.' 38
7 'Wacker, T.' 39
7 'Woitzik, D.' 40
7 'Weckesser, J.' 41
7 'Kreutz, W.' 42
7 'Welte, W.' 43
#
_cell.entry_id 2POR
_cell.length_a 92.300
_cell.length_b 92.300
_cell.length_c 146.200
_cell.angle_alpha 90.00
_cell.angle_beta 90.00
_cell.angle_gamma 120.00
_cell.Z_PDB 9
_cell.pdbx_unique_axis ?
#
_symmetry.entry_id 2POR
_symmetry.space_group_name_H-M 'H 3'
_symmetry.pdbx_full_space_group_name_H-M ?
_symmetry.cell_setting ?
_symmetry.Int_Tables_number ?
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.details
1 polymer man PORIN 31555.646 1 ?
2 non-polymer syn 'CALCIUM ION' 40.080 3 ?
3 non-polymer syn '(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE' 306.442 4 ?
4 water nat water 18.015 274 ?
#
_entity_poly.entity_id 1
_entity_poly.type 'polypeptide(L)'
_entity_poly.nstd_linkage no
_entity_poly.nstd_monomer no
_entity_poly.pdbx_seq_one_letter_code
;EVKLSGDARMGVMYNGDDWNFSSRSRVLFTMSGTTDSGLEFGASFKAHESVGAETGEDGTVFLSGAFGKIEMGDALGASE
ALFGDLYEVGYTDLDDRGGNDIPYLTGDERLTAEDNPVLLYTYSAGAFSVAASMSDGKVGETSEDDAQEMAVAAAYTFGN
YTVGLGYEKIDSPDTALMADMEQLELAAIAKFGATNVKAYYADGELDRDFARAVFDLTPVAAAATAVDHKAYGLSVDSTF
GATTVGGYVQVLDIDTIDDVTYYGLGASYDLGGGASIVGGIADNDLPNSDMVADLGVKFKF
;
_entity_poly.pdbx_seq_one_letter_code_can
;EVKLSGDARMGVMYNGDDWNFSSRSRVLFTMSGTTDSGLEFGASFKAHESVGAETGEDGTVFLSGAFGKIEMGDALGASE
ALFGDLYEVGYTDLDDRGGNDIPYLTGDERLTAEDNPVLLYTYSAGAFSVAASMSDGKVGETSEDDAQEMAVAAAYTFGN
YTVGLGYEKIDSPDTALMADMEQLELAAIAKFGATNVKAYYADGELDRDFARAVFDLTPVAAAATAVDHKAYGLSVDSTF
GATTVGGYVQVLDIDTIDDVTYYGLGASYDLGGGASIVGGIADNDLPNSDMVADLGVKFKF
;
_entity_poly.pdbx_strand_id A
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 GLU n
1 2 VAL n
1 3 LYS n
1 4 LEU n
1 5 SER n
1 6 GLY n
1 7 ASP n
1 8 ALA n
1 9 ARG n
1 10 MET n
1 11 GLY n
1 12 VAL n
1 13 MET n
1 14 TYR n
1 15 ASN n
1 16 GLY n
1 17 ASP n
1 18 ASP n
1 19 TRP n
1 20 ASN n
1 21 PHE n
1 22 SER n
1 23 SER n
1 24 ARG n
1 25 SER n
1 26 ARG n
1 27 VAL n
1 28 LEU n
1 29 PHE n
1 30 THR n
1 31 MET n
1 32 SER n
1 33 GLY n
1 34 THR n
1 35 THR n
1 36 ASP n
1 37 SER n
1 38 GLY n
1 39 LEU n
1 40 GLU n
1 41 PHE n
1 42 GLY n
1 43 ALA n
1 44 SER n
1 45 PHE n
1 46 LYS n
1 47 ALA n
1 48 HIS n
1 49 GLU n
1 50 SER n
1 51 VAL n
1 52 GLY n
1 53 ALA n
1 54 GLU n
1 55 THR n
1 56 GLY n
1 57 GLU n
1 58 ASP n
1 59 GLY n
1 60 THR n
1 61 VAL n
1 62 PHE n
1 63 LEU n
1 64 SER n
1 65 GLY n
1 66 ALA n
1 67 PHE n
1 68 GLY n
1 69 LYS n
1 70 ILE n
1 71 GLU n
1 72 MET n
1 73 GLY n
1 74 ASP n
1 75 ALA n
1 76 LEU n
1 77 GLY n
1 78 ALA n
1 79 SER n
1 80 GLU n
1 81 ALA n
1 82 LEU n
1 83 PHE n
1 84 GLY n
1 85 ASP n
1 86 LEU n
1 87 TYR n
1 88 GLU n
1 89 VAL n
1 90 GLY n
1 91 TYR n
1 92 THR n
1 93 ASP n
1 94 LEU n
1 95 ASP n
1 96 ASP n
1 97 ARG n
1 98 GLY n
1 99 GLY n
1 100 ASN n
1 101 ASP n
1 102 ILE n
1 103 PRO n
1 104 TYR n
1 105 LEU n
1 106 THR n
1 107 GLY n
1 108 ASP n
1 109 GLU n
1 110 ARG n
1 111 LEU n
1 112 THR n
1 113 ALA n
1 114 GLU n
1 115 ASP n
1 116 ASN n
1 117 PRO n
1 118 VAL n
1 119 LEU n
1 120 LEU n
1 121 TYR n
1 122 THR n
1 123 TYR n
1 124 SER n
1 125 ALA n
1 126 GLY n
1 127 ALA n
1 128 PHE n
1 129 SER n
1 130 VAL n
1 131 ALA n
1 132 ALA n
1 133 SER n
1 134 MET n
1 135 SER n
1 136 ASP n
1 137 GLY n
1 138 LYS n
1 139 VAL n
1 140 GLY n
1 141 GLU n
1 142 THR n
1 143 SER n
1 144 GLU n
1 145 ASP n
1 146 ASP n
1 147 ALA n
1 148 GLN n
1 149 GLU n
1 150 MET n
1 151 ALA n
1 152 VAL n
1 153 ALA n
1 154 ALA n
1 155 ALA n
1 156 TYR n
1 157 THR n
1 158 PHE n
1 159 GLY n
1 160 ASN n
1 161 TYR n
1 162 THR n
1 163 VAL n
1 164 GLY n
1 165 LEU n
1 166 GLY n
1 167 TYR n
1 168 GLU n
1 169 LYS n
1 170 ILE n
1 171 ASP n
1 172 SER n
1 173 PRO n
1 174 ASP n
1 175 THR n
1 176 ALA n
1 177 LEU n
1 178 MET n
1 179 ALA n
1 180 ASP n
1 181 MET n
1 182 GLU n
1 183 GLN n
1 184 LEU n
1 185 GLU n
1 186 LEU n
1 187 ALA n
1 188 ALA n
1 189 ILE n
1 190 ALA n
1 191 LYS n
1 192 PHE n
1 193 GLY n
1 194 ALA n
1 195 THR n
1 196 ASN n
1 197 VAL n
1 198 LYS n
1 199 ALA n
1 200 TYR n
1 201 TYR n
1 202 ALA n
1 203 ASP n
1 204 GLY n
1 205 GLU n
1 206 LEU n
1 207 ASP n
1 208 ARG n
1 209 ASP n
1 210 PHE n
1 211 ALA n
1 212 ARG n
1 213 ALA n
1 214 VAL n
1 215 PHE n
1 216 ASP n
1 217 LEU n
1 218 THR n
1 219 PRO n
1 220 VAL n
1 221 ALA n
1 222 ALA n
1 223 ALA n
1 224 ALA n
1 225 THR n
1 226 ALA n
1 227 VAL n
1 228 ASP n
1 229 HIS n
1 230 LYS n
1 231 ALA n
1 232 TYR n
1 233 GLY n
1 234 LEU n
1 235 SER n
1 236 VAL n
1 237 ASP n
1 238 SER n
1 239 THR n
1 240 PHE n
1 241 GLY n
1 242 ALA n
1 243 THR n
1 244 THR n
1 245 VAL n
1 246 GLY n
1 247 GLY n
1 248 TYR n
1 249 VAL n
1 250 GLN n
1 251 VAL n
1 252 LEU n
1 253 ASP n
1 254 ILE n
1 255 ASP n
1 256 THR n
1 257 ILE n
1 258 ASP n
1 259 ASP n
1 260 VAL n
1 261 THR n
1 262 TYR n
1 263 TYR n
1 264 GLY n
1 265 LEU n
1 266 GLY n
1 267 ALA n
1 268 SER n
1 269 TYR n
1 270 ASP n
1 271 LEU n
1 272 GLY n
1 273 GLY n
1 274 GLY n
1 275 ALA n
1 276 SER n
1 277 ILE n
1 278 VAL n
1 279 GLY n
1 280 GLY n
1 281 ILE n
1 282 ALA n
1 283 ASP n
1 284 ASN n
1 285 ASP n
1 286 LEU n
1 287 PRO n
1 288 ASN n
1 289 SER n
1 290 ASP n
1 291 MET n
1 292 VAL n
1 293 ALA n
1 294 ASP n
1 295 LEU n
1 296 GLY n
1 297 VAL n
1 298 LYS n
1 299 PHE n
1 300 LYS n
1 301 PHE n
#
_entity_src_gen.entity_id 1
_entity_src_gen.gene_src_common_name ?
_entity_src_gen.gene_src_genus Rhodobacter
_entity_src_gen.pdbx_gene_src_gene ?
_entity_src_gen.gene_src_species ?
_entity_src_gen.gene_src_strain ?
_entity_src_gen.gene_src_tissue ?
_entity_src_gen.gene_src_tissue_fraction ?
_entity_src_gen.gene_src_details ?
_entity_src_gen.pdbx_gene_src_fragment ?
_entity_src_gen.pdbx_gene_src_scientific_name 'Rhodobacter capsulatus'
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 1061
_entity_src_gen.pdbx_gene_src_variant ?
_entity_src_gen.pdbx_gene_src_cell_line ?
_entity_src_gen.pdbx_gene_src_atcc ?
_entity_src_gen.pdbx_gene_src_organ ?
_entity_src_gen.pdbx_gene_src_organelle ?
_entity_src_gen.pdbx_gene_src_cell ?
_entity_src_gen.pdbx_gene_src_cellular_location ?
_entity_src_gen.host_org_common_name ?
_entity_src_gen.pdbx_host_org_scientific_name ?
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id ?
_entity_src_gen.host_org_genus ?
_entity_src_gen.pdbx_host_org_gene ?
_entity_src_gen.pdbx_host_org_organ ?
_entity_src_gen.host_org_species ?
_entity_src_gen.pdbx_host_org_tissue ?
_entity_src_gen.pdbx_host_org_tissue_fraction ?
_entity_src_gen.pdbx_host_org_strain ?
_entity_src_gen.pdbx_host_org_variant ?
_entity_src_gen.pdbx_host_org_cell_line ?
_entity_src_gen.pdbx_host_org_atcc ?
_entity_src_gen.pdbx_host_org_culture_collection ?
_entity_src_gen.pdbx_host_org_cell ?
_entity_src_gen.pdbx_host_org_organelle ?
_entity_src_gen.pdbx_host_org_cellular_location ?
_entity_src_gen.pdbx_host_org_vector_type ?
_entity_src_gen.pdbx_host_org_vector ?
_entity_src_gen.plasmid_name ?
_entity_src_gen.plasmid_details ?
_entity_src_gen.pdbx_description ?
#
_struct_ref.id 1
_struct_ref.db_name UNP
_struct_ref.db_code PORI_RHOCA
_struct_ref.entity_id 1
_struct_ref.pdbx_db_accession P31243
_struct_ref.pdbx_align_begin 1
_struct_ref.pdbx_seq_one_letter_code
;EVKLSGDARMGVMYNGDDWNFSSRSRVLFTMSGTTDSGLEFGASFKAHESVGAETGEDGT
VFLSGAFGKIEMGDALGASEALFGDLYEVGYTDLDDRGGNDIPYLTGDERLTAEDNPVLL
YTYSAGAFSVAASMSDGKVGETSEDDAQEMAVAAAYTFGNYTVGLGYEKIDSPDTALMAD
MEQLELAAIAKFGATNVKAYYADGELDRDFARAVFDLTPVAAAATAVDHKAYGLSVDSTF
GATTVGGYVQVLDIDTIDDVTYYGLGASYDLGGGASIVGGIADNDLPNSDMVADLGVKFK
F
;
_struct_ref.biol_id .
#
_struct_ref_seq.align_id 1
_struct_ref_seq.ref_id 1
_struct_ref_seq.pdbx_PDB_id_code 2POR
_struct_ref_seq.pdbx_strand_id A
_struct_ref_seq.seq_align_beg 1
_struct_ref_seq.pdbx_seq_align_beg_ins_code ?
_struct_ref_seq.seq_align_end 301
_struct_ref_seq.pdbx_seq_align_end_ins_code ?
_struct_ref_seq.pdbx_db_accession P31243
_struct_ref_seq.db_align_beg 1
_struct_ref_seq.pdbx_db_align_beg_ins_code ?
_struct_ref_seq.db_align_end 301
_struct_ref_seq.pdbx_db_align_end_ins_code ?
_struct_ref_seq.pdbx_auth_seq_align_beg 1
_struct_ref_seq.pdbx_auth_seq_align_end 301
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_synonyms
_chem_comp.formula
_chem_comp.formula_weight
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130
VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147
LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197
LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174
SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067
ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104
ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094
ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210
MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207
TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191
ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119
TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228
PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191
THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120
HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.164
ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174
PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132
GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146
CA NON-POLYMER . 'CALCIUM ION' ? 'CA 2' 40.080
C8E NON-POLYMER . '(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE' ? 'C16 H34 O5' 306.442
HOH NON-POLYMER . WATER ? 'H2 O' 18.015
#
_exptl.entry_id 2POR
_exptl.method 'X-RAY DIFFRACTION'
_exptl.crystals_number ?
#
_exptl_crystal.id 1
_exptl_crystal.density_meas ?
_exptl_crystal.density_Matthews 3.80
_exptl_crystal.density_percent_sol 67.61
_exptl_crystal.description ?
#
_diffrn.id 1
_diffrn.crystal_id 1
#
_computing.entry_id 2POR
_computing.pdbx_data_reduction_ii ?
_computing.pdbx_data_reduction_ds ?
_computing.data_collection ?
_computing.structure_solution ?
_computing.structure_refinement X-PLOR
_computing.pdbx_structure_refinement_method ?
#
_refine.entry_id 2POR
_refine.ls_number_reflns_obs 42851
_refine.ls_number_reflns_all ?
_refine.pdbx_ls_sigma_I ?
_refine.pdbx_ls_sigma_F ?
_refine.pdbx_data_cutoff_high_absF ?
_refine.pdbx_data_cutoff_low_absF ?
_refine.pdbx_data_cutoff_high_rms_absF ?
_refine.ls_d_res_low 10
_refine.ls_d_res_high 1.8
_refine.ls_percent_reflns_obs ?
_refine.ls_R_factor_obs ?
_refine.ls_R_factor_all ?
_refine.ls_R_factor_R_work 0.1860000
_refine.ls_R_factor_R_free ?
_refine.ls_R_factor_R_free_error ?
_refine.ls_R_factor_R_free_error_details ?
_refine.ls_percent_reflns_R_free ?
_refine.ls_number_reflns_R_free ?
_refine.ls_number_parameters ?
_refine.ls_number_restraints ?
_refine.occupancy_min ?
_refine.occupancy_max ?
_refine.B_iso_mean ?
_refine.aniso_B[1][1] ?
_refine.aniso_B[2][2] ?
_refine.aniso_B[3][3] ?
_refine.aniso_B[1][2] ?
_refine.aniso_B[1][3] ?
_refine.aniso_B[2][3] ?
_refine.solvent_model_details ?
_refine.solvent_model_param_ksol ?
_refine.solvent_model_param_bsol ?
_refine.pdbx_ls_cross_valid_method ?
_refine.details
;THE CRYSTALS HAVE FORM *B* AS DESCRIBED IN THE *JRNL*
REFERENCE.
RESIDUE 545 HAS NOT BEEN UNAMBIGUOUSLY IDENTIFIED. IT HAS BEEN MODELED AS A DETERGENT N-OCTYLTETRAOXYETHYLENE
;
_refine.pdbx_starting_model ?
_refine.pdbx_method_to_determine_struct ?
_refine.pdbx_isotropic_thermal_model ?
_refine.pdbx_stereochemistry_target_values ?
_refine.pdbx_stereochem_target_val_spec_case ?
_refine.pdbx_R_Free_selection_details ?
_refine.pdbx_overall_ESU_R ?
_refine.pdbx_overall_ESU_R_Free ?
_refine.overall_SU_ML ?
_refine.overall_SU_B ?
_refine.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine.pdbx_diffrn_id 1
#
_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'
_refine_hist.cycle_id LAST
_refine_hist.pdbx_number_atoms_protein 2219
_refine_hist.pdbx_number_atoms_nucleic_acid 0
_refine_hist.pdbx_number_atoms_ligand 87
_refine_hist.number_atoms_solvent 274
_refine_hist.number_atoms_total 2580
_refine_hist.d_res_high 1.8
_refine_hist.d_res_low 10
#
loop_
_refine_ls_restr.type
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.weight
_refine_ls_restr.number
_refine_ls_restr.pdbx_refine_id
x_bond_d 0.015 ? ? ? 'X-RAY DIFFRACTION'
x_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg 2.8 ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION'
x_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d ? ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d ? ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
x_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
x_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION'
x_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION'
x_scbond_it ? ? ? ? 'X-RAY DIFFRACTION'
x_scangle_it ? ? ? ? 'X-RAY DIFFRACTION'
#
_struct.entry_id 2POR
_struct.title 'STRUCTURE OF PORIN REFINED AT 1.8 ANGSTROMS RESOLUTION'
_struct.pdbx_descriptor 'PORIN (CRYSTAL FORM B)'
_struct.pdbx_model_details ?
_struct.pdbx_CASP_flag ?
_struct.pdbx_model_type_details ?
#
_struct_keywords.entry_id 2POR
_struct_keywords.pdbx_keywords 'INTEGRAL MEMBRANE PROTEIN PORIN'
_struct_keywords.text 'INTEGRAL MEMBRANE PROTEIN PORIN'
#
loop_
_struct_asym.id
_struct_asym.pdbx_blank_PDB_chainid_flag
_struct_asym.pdbx_modified
_struct_asym.entity_id
_struct_asym.details
A N N 1 ?
B N N 2 ?
C N N 2 ?
D N N 2 ?
E N N 3 ?
F N N 3 ?
G N N 3 ?
H N N 3 ?
I N N 4 ?
#
_struct_biol.id 1
#
loop_
_struct_conf.conf_type_id
_struct_conf.id
_struct_conf.pdbx_PDB_helix_id
_struct_conf.beg_label_comp_id
_struct_conf.beg_label_asym_id
_struct_conf.beg_label_seq_id
_struct_conf.pdbx_beg_PDB_ins_code
_struct_conf.end_label_comp_id
_struct_conf.end_label_asym_id
_struct_conf.end_label_seq_id
_struct_conf.pdbx_end_PDB_ins_code
_struct_conf.beg_auth_comp_id
_struct_conf.beg_auth_asym_id
_struct_conf.beg_auth_seq_id
_struct_conf.end_auth_comp_id
_struct_conf.end_auth_asym_id
_struct_conf.end_auth_seq_id
_struct_conf.pdbx_PDB_helix_class
_struct_conf.details
_struct_conf.pdbx_PDB_helix_length
HELX_P HELX_P1 H1 SER A 50 ? GLU A 54 ? SER A 50 GLU A 54 1 ? 5
HELX_P HELX_P2 H2 GLY A 77 ? PHE A 83 ? GLY A 77 PHE A 83 1 ? 7
HELX_P HELX_P3 H3 ARG A 208 ? VAL A 214 ? ARG A 208 VAL A 214 1 ? 7
TURN_P TURN_P1 TN1 ASN A 15 ? ASP A 18 ? ASN A 15 ASP A 18 ? ? ?
TURN_P TURN_P2 TN2 THR A 35 ? GLY A 38 ? THR A 35 GLY A 38 ? ? ?
TURN_P TURN_P3 TN3 LYS A 46 ? GLU A 49 ? LYS A 46 GLU A 49 ? ? ?
TURN_P TURN_P4 TN4 GLY A 65 ? GLY A 68 ? GLY A 65 GLY A 68 ? ? ?
TURN_P TURN_P5 TN5 GLY A 90 ? ASP A 93 ? GLY A 90 ASP A 93 ? ? ?
TURN_P TURN_P6 TN6 ASP A 95 ? GLY A 98 ? ASP A 95 GLY A 98 ? ? ?
TURN_P TURN_P7 TN7 GLY A 107 ? ARG A 110 ? GLY A 107 ARG A 110 ? ? ?
TURN_P TURN_P8 TN8 ALA A 113 ? ASN A 116 ? ALA A 113 ASN A 116 ? ? ?
TURN_P TURN_P9 TN9 ALA A 125 ? PHE A 128 ? ALA A 125 PHE A 128 ? ? ?
TURN_P TURN_P10 T10 VAL A 139 ? THR A 142 ? VAL A 139 THR A 142 ? ? ?
TURN_P TURN_P11 T11 PHE A 158 ? TYR A 161 ? PHE A 158 TYR A 161 ? ? ?
TURN_P TURN_P12 T12 ASP A 174 ? LEU A 177 ? ASP A 174 LEU A 177 ? ? ?
TURN_P TURN_P13 T13 PHE A 192 ? THR A 195 ? PHE A 192 THR A 195 ? ? ?
TURN_P TURN_P14 T14 PHE A 240 ? THR A 243 ? PHE A 240 THR A 243 ? ? ?
TURN_P TURN_P15 T15 ILE A 254 ? ILE A 257 ? ILE A 254 ILE A 257 ? ? ?
TURN_P TURN_P16 T16 GLY A 272 ? ALA A 275 ? GLY A 272 ALA A 275 ? ? ?
TURN_P TURN_P17 T17 LEU A 286 ? SER A 289 ? LEU A 286 SER A 289 ? ? ?
#
loop_
_struct_conf_type.id
_struct_conf_type.criteria
_struct_conf_type.reference
HELX_P ? ?
TURN_P ? ?
#
loop_
_struct_conn.id
_struct_conn.conn_type_id
_struct_conn.pdbx_PDB_id
_struct_conn.ptnr1_label_asym_id
_struct_conn.ptnr1_label_comp_id
_struct_conn.ptnr1_label_seq_id
_struct_conn.ptnr1_label_atom_id
_struct_conn.pdbx_ptnr1_label_alt_id
_struct_conn.pdbx_ptnr1_PDB_ins_code
_struct_conn.pdbx_ptnr1_standard_comp_id
_struct_conn.ptnr1_symmetry
_struct_conn.ptnr2_label_asym_id
_struct_conn.ptnr2_label_comp_id
_struct_conn.ptnr2_label_seq_id
_struct_conn.ptnr2_label_atom_id
_struct_conn.pdbx_ptnr2_label_alt_id
_struct_conn.pdbx_ptnr2_PDB_ins_code
_struct_conn.ptnr1_auth_asym_id
_struct_conn.ptnr1_auth_comp_id
_struct_conn.ptnr1_auth_seq_id
_struct_conn.ptnr2_auth_asym_id
_struct_conn.ptnr2_auth_comp_id
_struct_conn.ptnr2_auth_seq_id
_struct_conn.ptnr2_symmetry
_struct_conn.pdbx_ptnr3_label_atom_id
_struct_conn.pdbx_ptnr3_label_seq_id
_struct_conn.pdbx_ptnr3_label_comp_id
_struct_conn.pdbx_ptnr3_label_asym_id
_struct_conn.pdbx_ptnr3_label_alt_id
_struct_conn.pdbx_ptnr3_PDB_ins_code
_struct_conn.details
_struct_conn.pdbx_dist_value
_struct_conn.pdbx_value_order
metalc1 metalc ? B CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 302 A HOH 312 1_555 ? ? ? ? ? ? ? 2.284 ?
metalc2 metalc ? B CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 302 A HOH 307 1_555 ? ? ? ? ? ? ? 2.324 ?
metalc3 metalc ? B CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 302 A HOH 339 1_555 ? ? ? ? ? ? ? 2.375 ?
metalc4 metalc ? B CA . CA ? ? ? 1_555 A GLU 80 OE2 ? ? A CA 302 A GLU 80 1_555 ? ? ? ? ? ? ? 2.477 ?
metalc5 metalc ? B CA . CA ? ? ? 1_555 A GLU 80 OE1 ? ? A CA 302 A GLU 80 1_555 ? ? ? ? ? ? ? 2.525 ?
metalc6 metalc ? B CA . CA ? ? ? 1_555 A ASP 108 OD2 ? ? A CA 302 A ASP 108 1_555 ? ? ? ? ? ? ? 2.244 ?
metalc7 metalc ? B CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 302 A HOH 305 1_555 ? ? ? ? ? ? ? 2.426 ?
metalc8 metalc ? C CA . CA ? ? ? 1_555 A ASP 95 OD1 ? ? A CA 303 A ASP 95 1_555 ? ? ? ? ? ? ? 2.627 ?
metalc9 metalc ? C CA . CA ? ? ? 1_555 A ASN 100 OD1 ? ? A CA 303 A ASN 100 1_555 ? ? ? ? ? ? ? 2.311 ?
metalc10 metalc ? C CA . CA ? ? ? 1_555 A ASP 101 OD1 ? ? A CA 303 A ASP 101 1_555 ? ? ? ? ? ? ? 2.248 ?
metalc11 metalc ? C CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 303 A HOH 331 1_555 ? ? ? ? ? ? ? 2.391 ?
metalc12 metalc ? C CA . CA ? ? ? 1_555 A ASP 93 OD1 ? ? A CA 303 A ASP 93 1_555 ? ? ? ? ? ? ? 2.334 ?
metalc13 metalc ? C CA . CA ? ? ? 1_555 A ASP 93 OD2 ? ? A CA 303 A ASP 93 1_555 ? ? ? ? ? ? ? 2.445 ?
metalc14 metalc ? C CA . CA ? ? ? 1_555 A ASP 95 OD2 ? ? A CA 303 A ASP 95 1_555 ? ? ? ? ? ? ? 2.395 ?
metalc15 metalc ? C CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 303 A HOH 327 1_555 ? ? ? ? ? ? ? 2.244 ?
metalc16 metalc ? D CA . CA ? ? ? 1_555 A ASN 116 OD1 ? ? A CA 304 A ASN 116 1_555 ? ? ? ? ? ? ? 2.164 ?
metalc17 metalc ? D CA . CA ? ? ? 1_555 A ASP 136 OD2 ? ? A CA 304 A ASP 136 1_555 ? ? ? ? ? ? ? 2.387 ?
metalc18 metalc ? D CA . CA ? ? ? 1_555 A LYS 138 O ? ? A CA 304 A LYS 138 1_555 ? ? ? ? ? ? ? 2.547 ?
metalc19 metalc ? D CA . CA ? ? ? 1_555 A GLY 140 O ? ? A CA 304 A GLY 140 1_555 ? ? ? ? ? ? ? 2.177 ?
metalc20 metalc ? D CA . CA ? ? ? 1_555 I HOH . O ? ? A CA 304 A HOH 314 1_555 ? ? ? ? ? ? ? 2.349 ?
metalc21 metalc ? D CA . CA ? ? ? 1_555 A ASP 136 OD1 ? ? A CA 304 A ASP 136 1_555 ? ? ? ? ? ? ? 2.347 ?
metalc22 metalc ? D CA . CA ? ? ? 1_555 A ASN 20 OD1 ? ? A CA 304 A ASN 20 2_555 ? ? ? ? ? ? ? 2.184 ?
#
_struct_conn_type.id metalc
_struct_conn_type.criteria ?
_struct_conn_type.reference ?
#
_struct_sheet.id S1
_struct_sheet.type ?
_struct_sheet.number_strands 17
_struct_sheet.details ?
#
loop_
_struct_sheet_order.sheet_id
_struct_sheet_order.range_id_1
_struct_sheet_order.range_id_2
_struct_sheet_order.offset
_struct_sheet_order.sense
S1 1 2 ? anti-parallel
S1 2 3 ? anti-parallel
S1 3 4 ? anti-parallel
S1 4 5 ? anti-parallel
S1 5 6 ? anti-parallel
S1 6 7 ? anti-parallel
S1 7 8 ? anti-parallel
S1 8 9 ? anti-parallel
S1 9 10 ? anti-parallel
S1 10 11 ? anti-parallel
S1 11 12 ? anti-parallel
S1 12 13 ? anti-parallel
S1 13 14 ? anti-parallel
S1 14 15 ? anti-parallel
S1 15 16 ? anti-parallel
S1 16 17 ? parallel
#
loop_
_struct_sheet_range.sheet_id
_struct_sheet_range.id
_struct_sheet_range.beg_label_comp_id
_struct_sheet_range.beg_label_asym_id
_struct_sheet_range.beg_label_seq_id
_struct_sheet_range.pdbx_beg_PDB_ins_code
_struct_sheet_range.end_label_comp_id
_struct_sheet_range.end_label_asym_id
_struct_sheet_range.end_label_seq_id
_struct_sheet_range.pdbx_end_PDB_ins_code
_struct_sheet_range.symmetry
_struct_sheet_range.beg_auth_comp_id
_struct_sheet_range.beg_auth_asym_id
_struct_sheet_range.beg_auth_seq_id
_struct_sheet_range.end_auth_comp_id
_struct_sheet_range.end_auth_asym_id
_struct_sheet_range.end_auth_seq_id
S1 1 GLU A 1 ? ASN A 15 ? ? GLU A 1 ASN A 15
S1 2 ASP A 18 ? THR A 35 ? ? ASP A 18 THR A 35
S1 3 LEU A 39 ? LYS A 46 ? ? LEU A 39 LYS A 46
S1 4 GLY A 59 ? GLY A 65 ? ? GLY A 59 GLY A 65
S1 5 GLY A 68 ? ASP A 74 ? ? GLY A 68 ASP A 74
S1 6 VAL A 118 ? ALA A 125 ? ? VAL A 118 ALA A 125
S1 7 PHE A 128 ? SER A 135 ? ? PHE A 128 SER A 135
S1 8 GLN A 148 ? PHE A 158 ? ? GLN A 148 PHE A 158
S1 9 TYR A 161 ? ASP A 171 ? ? TYR A 161 ASP A 171
S1 10 MET A 181 ? PHE A 192 ? ? MET A 181 PHE A 192
S1 11 THR A 195 ? LEU A 206 ? ? THR A 195 LEU A 206
S1 12 VAL A 227 ? PHE A 240 ? ? VAL A 227 PHE A 240
S1 13 THR A 243 ? ILE A 254 ? ? THR A 243 ILE A 254
S1 14 ASP A 258 ? LEU A 271 ? ? ASP A 258 LEU A 271
S1 15 ALA A 275 ? ASP A 285 ? ? ALA A 275 ASP A 285
S1 16 VAL A 292 ? PHE A 301 ? ? VAL A 292 PHE A 301
S1 17 GLU A 1 ? ASN A 15 ? ? GLU A 1 ASN A 15
#
loop_
_pdbx_struct_sheet_hbond.sheet_id
_pdbx_struct_sheet_hbond.range_id_1
_pdbx_struct_sheet_hbond.range_id_2
_pdbx_struct_sheet_hbond.range_1_label_atom_id
_pdbx_struct_sheet_hbond.range_1_label_comp_id
_pdbx_struct_sheet_hbond.range_1_label_asym_id
_pdbx_struct_sheet_hbond.range_1_label_seq_id
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code
_pdbx_struct_sheet_hbond.range_1_auth_atom_id
_pdbx_struct_sheet_hbond.range_1_auth_comp_id
_pdbx_struct_sheet_hbond.range_1_auth_asym_id
_pdbx_struct_sheet_hbond.range_1_auth_seq_id
_pdbx_struct_sheet_hbond.range_2_label_atom_id
_pdbx_struct_sheet_hbond.range_2_label_comp_id
_pdbx_struct_sheet_hbond.range_2_label_asym_id
_pdbx_struct_sheet_hbond.range_2_label_seq_id
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code
_pdbx_struct_sheet_hbond.range_2_auth_atom_id
_pdbx_struct_sheet_hbond.range_2_auth_comp_id
_pdbx_struct_sheet_hbond.range_2_auth_asym_id
_pdbx_struct_sheet_hbond.range_2_auth_seq_id
S1 1 2 N ASN A 15 ? N ASN A 15 O ASP A 18 ? O ASP A 18
S1 2 3 N THR A 35 ? N THR A 35 O LEU A 39 ? O LEU A 39
S1 3 4 O SER A 44 ? O SER A 44 N THR A 60 ? N THR A 60
S1 4 5 O GLY A 65 ? O GLY A 65 N GLY A 68 ? N GLY A 68
S1 5 6 O GLY A 73 ? O GLY A 73 N VAL A 118 ? N VAL A 118
S1 6 7 O ALA A 125 ? O ALA A 125 N PHE A 128 ? N PHE A 128
S1 7 8 N SER A 135 ? N SER A 135 O GLU A 149 ? O GLU A 149
S1 8 9 O PHE A 158 ? O PHE A 158 N TYR A 161 ? N TYR A 161
S1 9 10 O ILE A 170 ? O ILE A 170 N MET A 181 ? N MET A 181
S1 10 11 O PHE A 192 ? O PHE A 192 N THR A 195 ? N THR A 195
S1 11 12 O LEU A 206 ? O LEU A 206 N VAL A 227 ? N VAL A 227
S1 12 13 O PHE A 240 ? O PHE A 240 N THR A 243 ? N THR A 243
S1 13 14 O ILE A 254 ? O ILE A 254 N ASP A 258 ? N ASP A 258
S1 14 15 N LEU A 271 ? N LEU A 271 O ALA A 275 ? O ALA A 275
S1 15 16 O ALA A 282 ? O ALA A 282 N VAL A 292 ? N VAL A 292
S1 16 17 O PHE A 301 ? O PHE A 301 N GLY A 6 ? N GLY A 6
#
loop_
_struct_site.id
_struct_site.details
_struct_site.pdbx_evidence_code
AC1 'BINDING SITE FOR RESIDUE CA A 302' SOFTWARE
AC2 'BINDING SITE FOR RESIDUE CA A 303' SOFTWARE
AC3 'BINDING SITE FOR RESIDUE CA A 304' SOFTWARE
AC4 'BINDING SITE FOR RESIDUE C8E A 545' SOFTWARE
AC5 'BINDING SITE FOR RESIDUE C8E A 546' SOFTWARE
AC6 'BINDING SITE FOR RESIDUE C8E A 548' SOFTWARE
#
loop_
_struct_site_gen.id
_struct_site_gen.site_id
_struct_site_gen.pdbx_num_res
_struct_site_gen.label_comp_id
_struct_site_gen.label_asym_id
_struct_site_gen.label_seq_id
_struct_site_gen.pdbx_auth_ins_code
_struct_site_gen.auth_comp_id
_struct_site_gen.auth_asym_id
_struct_site_gen.auth_seq_id
_struct_site_gen.label_atom_id
_struct_site_gen.label_alt_id
_struct_site_gen.symmetry
_struct_site_gen.details
1 AC1 6 GLU A 80 ? GLU A 80 . . 1_555 ?
2 AC1 6 ASP A 108 ? ASP A 108 . . 1_555 ?
3 AC1 6 HOH I . ? HOH A 305 . . 1_555 ?
4 AC1 6 HOH I . ? HOH A 307 . . 1_555 ?
5 AC1 6 HOH I . ? HOH A 312 . . 1_555 ?
6 AC1 6 HOH I . ? HOH A 339 . . 1_555 ?
7 AC2 6 ASP A 93 ? ASP A 93 . . 1_555 ?
8 AC2 6 ASP A 95 ? ASP A 95 . . 1_555 ?
9 AC2 6 ASN A 100 ? ASN A 100 . . 1_555 ?
10 AC2 6 ASP A 101 ? ASP A 101 . . 1_555 ?
11 AC2 6 HOH I . ? HOH A 327 . . 1_555 ?
12 AC2 6 HOH I . ? HOH A 331 . . 1_555 ?
13 AC3 6 ASN A 20 ? ASN A 20 . . 2_555 ?
14 AC3 6 ASN A 116 ? ASN A 116 . . 1_555 ?
15 AC3 6 ASP A 136 ? ASP A 136 . . 1_555 ?
16 AC3 6 LYS A 138 ? LYS A 138 . . 1_555 ?
17 AC3 6 GLY A 140 ? GLY A 140 . . 1_555 ?
18 AC3 6 HOH I . ? HOH A 314 . . 1_555 ?
19 AC4 4 GLN A 183 ? GLN A 183 . . 1_555 ?
20 AC4 4 VAL A 214 ? VAL A 214 . . 1_555 ?
21 AC4 4 LEU A 286 ? LEU A 286 . . 1_555 ?
22 AC4 4 ASN A 288 ? ASN A 288 . . 1_555 ?
23 AC5 4 TRP A 19 ? TRP A 19 . . 1_555 ?
24 AC5 4 MET A 134 ? MET A 134 . . 3_555 ?
25 AC5 4 GLN A 148 ? GLN A 148 . . 3_555 ?
26 AC5 4 GLY A 280 ? GLY A 280 . . 1_555 ?
27 AC6 4 TYR A 200 ? TYR A 200 . . 1_555 ?
28 AC6 4 TYR A 232 ? TYR A 232 . . 1_555 ?
29 AC6 4 VAL A 249 ? VAL A 249 . . 1_555 ?
30 AC6 4 THR A 261 ? THR A 261 . . 1_555 ?
#
_database_PDB_matrix.entry_id 2POR
_database_PDB_matrix.origx[1][1] 1.000000
_database_PDB_matrix.origx[1][2] 0.000000