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Affinity map for atom type O_A is not present. #212
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Hello, you'd have to write the maps first, or use the receptor pdbqt instead. Reading the maps with vina scoring, as opposed to reading the receptor, is to enable modifications to the maps. |
Thank you for the answer. I believe I need to ask my question more specifically: [sg6615@della-gpu binding]$ prepare_receptor -r mytarget.pdb -A 'checkhydrogens' -U 'nphs_lps_waters' -e 'False' |
To add more information about my previous question, I decided to prepare the coenzyme separately (as a ligand) and docked it into the receptor, but I ran into the error below. I really appreciate your help. (vina-env) [sg6615@della-gpu coenzyme]$ python ../mk_prepare_ligand.py -i NAP.sdf -o NAP.pdbqt |
Hi @SoodabehGhaffari, One possible way to keep NAP ligand as a nonstandard component in the output pdbqt: remove the "-e 'False'" argument in the command. By default, the NAP in chain A you showed should be retained. It would be really helpful if you could post the ligand SDF file that didn't work for meeko. Bonds are explicitly specified in normal SDF files. You might want to visualize and check the number of atoms/bonds around the questioned oxygen atom. |
Thank you for the help!
I am attaching the sdf file of the coenzyme named NAP.sdf to this email. If
you have any suggestions, please let me know.
…On Thu, Jun 15, 2023 at 4:21 PM Amy He ***@***.***> wrote:
Hi @SoodabehGhaffari <https://github.com/SoodabehGhaffari>,
I can think of two possible reasons for "Unable to assign HAD/valence/MAP
type to (a common atom in a standard residue)":
(1) heavy atoms are missing in the input pdb structure.
(2) alternate locations are assigned to the atom (due to fractional
occupancy), but not labeled as expected in the 17th column.
One possible way to keep NAP ligand as a nonstandard component in the
output pdbqt: remove the "-e 'False'" argument in the command. By default,
the NAP in chain A you showed should be retained.
It would be really helpful if you could post the ligand SDF file that
didn't work for meeko. Bonds are explicitly specified in normal SDF files.
You might want to visualize and check the number of atoms/bonds around the
questioned oxygen atom.
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I can't see the attachment, could you upload it on the GitHub webpage? |
I couldn't find the attachment from the email either :'( Out of curiosity, have you tried the Model SDF of NADPH from here: |
Thank you for the help!
…On Thu, Jun 15, 2023 at 5:48 PM Amy He ***@***.***> wrote:
Hi @SoodabehGhaffari <https://github.com/SoodabehGhaffari>,
I couldn't find the attachment from the email either :'( Out of curiosity,
have you tried the Model SDF of NADPH from here:
https://www.rcsb.org/ligand/NDP
^The Model SDF works for me.
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These are errors from RDKit, they indicate a problem with the SDF
|
I pasted my sdf file below: Could you please see what the problem with the sdf is? I open it with Pymol and I cannot see any issue. NAP 74 78 0 0 0 0 0 0 0 0999 V2000
|
Hi @SoodabehGhaffari!
The charge column is "5" (formal charge = -1). In the bond section:
This oxygen is doubly bonded to phosphorus. Thus, resetting its formal charge to 0 might resolve the valence issue. You can do it in PyMol or change the charge column from 5 to 0. |
Hello,
I am using AutoDock Vina and I am facing an issue stating that "ERROR: Affinity map for atom type O_A is not present." How should I handle this issue? I prepared my ligands with meeko package.
I really appreciate your help.
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