Structure of PDB 8a1q Chain B Binding Site BS01

Receptor Information
>8a1q Chain B (length=151) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNGVIESMNKELKK
IIGQVRDQAEHLKTAVQMAVFIHNKKRKGGIGGYSAGERIVDIIATDIQT
K
Ligand information
Ligand IDWBV
InChIInChI=1S/C27H31ClN4O3/c1-15-17(3)32(14-18-12-29-31(7)13-18)25-21(15)23(19-8-10-20(28)11-9-19)22(16(2)30-25)24(26(33)34)35-27(4,5)6/h8-13,24H,14H2,1-7H3,(H,33,34)/t24-/m0/s1
InChIKeyGNRDGAWRAIJOSU-DEOSSOPVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc3nc4n(Cc1cnn(C)c1)c(C)c(C)c4c(c2ccc(cc2)Cl)c3C(C(O)=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([CH](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
CACTVS 3.385Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1c(c(c(n2)C)C(C(=O)O)OC(C)(C)C)c3ccc(cc3)Cl)Cc4cnn(c4)C)C
FormulaC27 H31 Cl N4 O3
Name(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid;
Pirmitegravir
ChEMBLCHEMBL5095077
DrugBank
ZINC
PDB chain8a1q Chain B Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a1q The Drug-Induced Interface That Drives HIV-1 Integrase Hypermultimerization and Loss of Function.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		A109 E110 H111 T114 M118
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:8a1q, PDBe:8a1q, PDBj:8a1q
PDBsum8a1q
PubMed36744954
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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