Structure of PDB 4cif Chain B Binding Site BS01

Receptor Information
>4cif Chain B (length=150) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDJDX
InChIInChI=1S/C26H28N2O5/c1-28(17-20-8-6-10-23(33-3)24(20)26(30)31)16-19-7-4-5-9-22(19)25(29)27-15-18-11-13-21(32-2)14-12-18/h4-14H,15-17H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyOZXTYFPVKCOLRF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(c3C(=O)O)OC
CACTVS 3.385COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3cccc(OC)c3C(O)=O)cc1
ACDLabs 12.01O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O
FormulaC26 H28 N2 O5
Name2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000095921394
PDB chain4cif Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cif Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q95 A129
Binding residue
(residue number reindexed from 1)		Q40 A74
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4cif, PDBe:4cif, PDBj:4cif
PDBsum4cif
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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