Structure of PDB 4o0j Chain A Binding Site BS01

Receptor Information
>4o0j Chain A (length=142) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIESMNKELKKIIGQV
RDQAEHLKTAVQMAVFIHNKKRKGGGYSAGERIVDIIATDIQ
Ligand information
Ligand IDLF8
InChIInChI=1S/C27H30ClNO3/c1-15-8-9-20(14-16(15)2)24-17(3)22(19-10-12-21(28)13-11-19)23(18(4)29-24)25(26(30)31)32-27(5,6)7/h8-14,25H,1-7H3,(H,30,31)/t25-/m0/s1
InChIKeyDQQCEFPUGHRAEE-VWLOTQADSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c(c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c(c(nc1C)c2ccc(c(c2)C)C)C)c3ccc(Cl)cc3
CACTVS 3.385Cc1ccc(cc1C)c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
CACTVS 3.385Cc1ccc(cc1C)c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c(c2C)c3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1C)c2c(c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)C
FormulaC27 H30 Cl N O3
Name(2S)-tert-butoxy[4-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-2,5-dimethylpyridin-3-yl]ethanoic acid
ChEMBLCHEMBL3287924
DrugBank
ZINCZINC000098209107
PDB chain4o0j Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o0j A New Class of Multimerization Selective Inhibitors of HIV-1 Integrase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L102 T124 T125 A128 A129 W132
Binding residue
(residue number reindexed from 1)		L47 T69 T70 A73 A74 W77
Annotation score1
Binding affinityMOAD: ic50=13uM
PDBbind-CN: -logKd/Ki=4.89,IC50=13uM
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
View graph for
Biological Process
External links
PDB RCSB:4o0j, PDBe:4o0j, PDBj:4o0j
PDBsum4o0j
PubMed24874515
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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