Structure of PDB 6lmq Chain A Binding Site BS01

Receptor Information
>6lmq Chain A (length=143) 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
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPVIESMNKELKKII
GQVRDQAEHLKTAVQMAVFIHNKKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand ID940
InChIInChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1
InChIKeyFNYNJPVNHSXBIJ-LJAQVGFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)C(C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C)c2c(c(c(c(c2NS(=O)(=O)C)C)[C@@H](C(=O)O)OC(C)(C)C)c3ccc4c(c3)NCCO4)C
CACTVS 3.385Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
CACTVS 3.385Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([C@H](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O
FormulaC31 H38 N2 O6 S
Name(2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6lmq Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6lmq Discovery of novel integrase-LEDGF/p75 allosteric inhibitors based on a benzene scaffold.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q95 L102 T124 T125 A128 A129 W132
Binding residue
(residue number reindexed from 1)		Q40 L47 T69 T70 A73 A74 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
View graph for
Biological Process
External links
PDB RCSB:6lmq, PDBe:6lmq, PDBj:6lmq
PDBsum6lmq
PubMed32773094
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]