Structure of PDB 4u0f Chain A Binding Site BS01

Receptor Information

>4u0f Chain A (length=201) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE))

PIVQNQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFSALSCGATPQDLN
TMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHIAPGQMREPRGSDIAG
TTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQG
PKEPFRDYVDRFYKTLRAETLLVQNANPDCKTILKALGPGATLEEMMTAC
Q

Ligand information

• Ligand ID: 3A8
• InChI: InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1
• InChIKey: RPZICXOAOIBXJT-AWEZNQCLSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2c3c([nH]n2)C(=O)NC3c4ccc(cc4)O
  OpenEye OEToolkits 1.9.2: c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O
  CACTVS 3.385: Oc1ccc(cc1)[CH]2NC(=O)c3[nH]nc(c4ccccc4)c23
  CACTVS 3.385: Oc1ccc(cc1)[C@@H]2NC(=O)c3[nH]nc(c4ccccc4)c23
  ACDLabs 12.01: O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4
• Formula: C17 H13 N3 O2
• Name: (4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
• ZINC: ZINC000000429283
• PDB chain: 4u0f Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4u0f Host Cofactors and Pharmacologic Ligands Share an Essential Interface in HIV-1 Capsid That Is Lost upon Disassembly.
• Resolution: 2.22 Å
• Binding residue (original residue number in PDB): N53 L56 N57 K70 I73 N74 T107
• Binding residue (residue number reindexed from 1): N50 L53 N54 K67 I70 N71 T101
• Annotation score: 1
• Binding affinity: MOAD: Kd=1.2uM
  PDBbind-CN: -logKd/Ki=5.92,Kd=1.2uM

Gene Ontology

Biological Process

• GO:0016032 viral process

External links

• PDB: RCSB:4u0f, PDBe:4u0f, PDBj:4u0f
• PDBsum: 4u0f
• PubMed: 25356722
• UniProt: P12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)