Structure of PDB 4cig Chain B Binding Site BS01

Receptor Information
>4cig Chain B (length=147) 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
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDI
Ligand information
Ligand IDX0P
InChIInChI=1S/C30H30N2O5/c1-32(18-23-9-6-10-27(37-3)28(23)30(34)35)19-24-15-21-7-4-5-8-22(21)16-26(24)29(33)31-17-20-11-13-25(36-2)14-12-20/h4-16H,17-19H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyCVSZNTHCTXGQIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
OpenEye OEToolkits 1.9.2CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC
ACDLabs 12.01O=C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(OC)c3C(=O)O)cccc4
FormulaC30 H30 N2 O5
Name2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000095921393
PDB chain4cig Chain A Residue 1217 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cig Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q95 A128
Binding residue
(residue number reindexed from 1)		Q39 A72
Annotation score1
Binding affinityMOAD: Kd=214uM
PDBbind-CN: -logKd/Ki=3.67,Kd=214uM
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:4cig, PDBe:4cig, PDBj:4cig
PDBsum4cig
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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