Structure of PDB 7u2u Chain A Binding Site BS01

Receptor Information
>7u2u Chain A (length=140) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGGVIESMNKELKKIIGQ
VRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI
Ligand information
Ligand IDKZD
InChIInChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1
InChIKeyZXUYTEAXOFIVGG-YTTGMZPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 2.0.7Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C
CACTVS 3.385Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
ACDLabs 12.01O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
CACTVS 3.385Cc1cn2c(C)c([C@H](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
FormulaC36 H44 F N3 O4
Name(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid
ChEMBLCHEMBL5174467
DrugBank
ZINC
PDB chain7u2u 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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PDB7u2u Scaffold modifications to the 4-(4,4-dimethylpiperidinyl) 2,6-dimethylpyridinyl class of HIV-1 allosteric integrase inhibitors.
Resolution1.839 Å
Binding residue
(original residue number in PDB)		Q95 T125 K127 A128
Binding residue
(residue number reindexed from 1)		Q39 T69 K71 A72
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:7u2u, PDBe:7u2u, PDBj:7u2u
PDBsum7u2u
PubMed35605346
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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