Structure of PDB 8ct7 Chain A Binding Site BS01

Receptor Information
>8ct7 Chain A (length=146) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKL
AGRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPGVIESMNKELKK
IIGQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQT
Ligand information
Ligand IDL3D
InChIInChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKeyMIXIIJCBELCMCZ-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O
ACDLabs 12.01Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5
FormulaC27 H26 N2 O4
Name(2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
ChEMBLCHEMBL3259907
DrugBank
ZINCZINC000169335815
PDB chain8ct7 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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PDB8ct7 Structure of a HIV-1 IN-Allosteric inhibitor complex at 2.93 angstrom resolution: Routes to inhibitor optimization.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		Q168 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q108 E110 H111 T114
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:8ct7, PDBe:8ct7, PDBj:8ct7
PDBsum8ct7
PubMed36867659
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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