Structure of PDB 7d83 Chain A Binding Site BS01

Receptor Information
>7d83 Chain A (length=139) 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
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFIESMNKELKKIIGQVR
DQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDGZ9
InChIInChI=1S/C30H41N3O5/c1-17-21-13-10-16-37-23(21)15-14-22(17)25-19(3)31-27(33-29(36)32-20-11-8-7-9-12-20)18(2)24(25)26(28(34)35)38-30(4,5)6/h14-15,20,26H,7-13,16H2,1-6H3,(H,34,35)(H2,31,32,33,36)/t26-/m0/s1
InChIKeyATDWVFXTYCESIG-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([C@H](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3C(C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1CCCO2)c3c(nc(c(c3[C@@H](C(=O)O)OC(C)(C)C)C)NC(=O)NC4CCCCC4)C
CACTVS 3.385Cc1nc(NC(=O)NC2CCCCC2)c(C)c([CH](OC(C)(C)C)C(O)=O)c1c3ccc4OCCCc4c3C
FormulaC30 H41 N3 O5
Name(2S)-2-[2-(cyclohexylcarbamoylamino)-3,6-dimethyl-5-(5-methyl-3,4-dihydro-2H-chromen-6-yl)pyridin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7d83 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d83 Discovery of novel HIV-1 integrase-LEDGF/p75 allosteric inhibitors based on a pyridine scaffold forming an intramolecular hydrogen bond.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		T125 A128 W132
Binding residue
(residue number reindexed from 1)		T70 A73 W77
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:7d83, PDBe:7d83, PDBj:7d83
PDBsum7d83
PubMed33316407
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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