Structure of PDB 6vlm Chain A Binding Site BS01

Receptor Information
>6vlm Chain A (length=150) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVVESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQT
Ligand information
Ligand IDR2D
InChIInChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
InChIKeyPUYFLGQZLHVTHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc3n2c(c(s3)CC(=O)O)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)Cc1sc2nc3ccccc3n2c1c4ccc(Cl)cc4
ACDLabs 12.01c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc(cc4)Cl
FormulaC17 H11 Cl N2 O2 S
Name[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
ChEMBLCHEMBL2104737
DrugBank
ZINCZINC000000002172
PDB chain6vlm 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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PDB6vlm Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Q168 A169 E170 H171 T174
Binding residue
(residue number reindexed from 1)		Q112 A113 E114 H115 T118
Annotation score1
Binding affinityMOAD: ic50=10uM
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:6vlm, PDBe:6vlm, PDBj:6vlm
PDBsum6vlm
PubMed32309939
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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