Structure of PDB 4cgd Chain B Binding Site BS02

Receptor Information
>4cgd Chain B (length=149) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID8P3
InChIInChI=1S/C16H13NO3/c18-15-9-11-5-2-4-8-14(11)17(15)10-12-6-1-3-7-13(12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyUJOFLRHFFVIBEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccccc1CN2C(=O)Cc3ccccc23
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(=O)N2Cc3ccccc3C(=O)O
ACDLabs 12.01O=C(O)c1ccccc1CN3c2ccccc2CC3=O
FormulaC16 H13 N O3
Name2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000035415315
PDB chain4cgd Chain B Residue 1214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cgd Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		E114 H115 T118 M122
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.-
2.7.7.49: RNA-directed DNA polymerase.
2.7.7.7: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
3.4.23.16: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
Biological Process
GO:0015074 DNA integration

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4cgd, PDBe:4cgd, PDBj:4cgd
PDBsum4cgd
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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