Structure of PDB 7rsz Chain D Binding Site BS02

Receptor Information

>7rsz Chain D (length=335) Species: 11676 (Human immunodeficiency virus 1)

KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKN
DMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPA
GFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEII
IRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKV
GEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYR
NGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNI
TGLLLLRDDTETFRPGGGDMRDNWRSELYKYKVVE

Ligand information

• Ligand ID: 7IT
• InChI: InChI=1S/C25H32ClFN6O4/c1-30-10-13-2-5-17-18(8-13)16(6-4-15(35)12-34)19(11-31-25(28)29)22(17)33-24(37)23(36)32-14-3-7-20(26)21(27)9-14/h2-3,5,7-9,15-16,19,22,30,34-35H,4,6,10-12H2,1H3,(H,32,36)(H,33,37)(H4,28,29,31)/t15-,16+,19-,22-/m0/s1
• InChIKey: FZJJRAXEHQBZEC-BXYJTDFISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: [H]/N=C(/N)\NC[C@H]1[C@@H](c2cc(ccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC)CC[C@@H](CO)O
  OpenEye OEToolkits 2.0.7: CNCc1ccc2c(c1)C(C(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=N)N)CCC(CO)O
  CACTVS 3.385: CNCc1ccc2[C@H](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[C@@H](CNC(N)=N)[C@H](CC[C@H](O)CO)c2c1
  CACTVS 3.385: CNCc1ccc2[CH](NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)[CH](CNC(N)=N)[CH](CC[CH](O)CO)c2c1
  ACDLabs 12.01: Clc1ccc(cc1F)NC(=O)C(=O)NC1c2ccc(cc2C(CCC(O)CO)C1CNC(=N)N)CNC
• Formula: C25 H32 Cl F N6 O4
• Name: N~1~-{(1R,2R,3S)-2-(carbamimidamidomethyl)-3-[(3S)-3,4-dihydroxybutyl]-5-[(methylamino)methyl]-2,3-dihydro-1H-inden-1-yl}-N~2~-(4-chloro-3-fluorophenyl)ethanediamide
• ChEMBL: CHEMBL5028810
• PDB chain: 7rsz Chain D Residue 508

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rsz Identification of gp120 Residue His105 as a Novel Target for HIV-1 Neutralization by Small-Molecule CD4-Mimics.
• Resolution: 2.79 Å
• Binding residue (original residue number in PDB): H105 V255 S256 T257 E370 S375 F376 I424 N425 M426 W427 G473 D474 M475
• Binding residue (residue number reindexed from 1): H57 V134 S135 T136 E224 S229 F230 I275 N276 M277 W278 G318 D319 M320
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 09:47:28 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()

   1435     title=pdb2title(pdbid)

   1436     if bs.startswith("BS"):

=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

   1438     else:

   1439         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '7rsz', asym_id = 'D', bs = 'BS02', title = 'Identification of gp120 Residue His105 as a Nove...IV-1 Neutralization by Small-Molecule CD4-Mimics.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7rsz', asym_id='D', bs='BS02', title='Identification of gp120 Residue His105 as a Nove...IV-1 Neutralization by Small-Molecule CD4-Mimics.')

   1295         display_ec(ec,csaOrig,csaRenu)

   1296     if go:

=> 1297         display_go(go,uniprot,pdbid,asym_id)

   1298     return pubmed,uniprot

   1299 

global display_go = <function display_go>, go = '0019031', uniprot = '', pdbid = '7rsz', asym_id = 'D'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0019031', uniprot='', pdbid='7rsz', asym_id='D')

    480         '''.replace("$namespace_link",namespace_link

    481           ).replace("$namespace",namespace

=>  482           ).replace("$uniprot",u

    483         ))

    484         for l,(term,name) in enumerate(go2aspect[Aspect]):

u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>