Structure of PDB 5krt Chain A Binding Site BS02

Receptor Information
>5krt Chain A (length=145) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPGVIESMNKEL
KKIIGQVRDQAEHLKTAVQMAVFIHNKKRGGYSAGERIVDIIATD
Ligand information
Ligand ID6W6
InChIInChI=1S/C9H5Cl2NO2S/c10-6-1-2-7(11)12(6)5-3-4-15-8(5)9(13)14/h1-4H,(H,13,14)
InChIKeyBQBZZKAKSYADDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(n(c1Cl)c2ccsc2C(=O)O)Cl
CACTVS 3.385OC(=O)c1sccc1n2c(Cl)ccc2Cl
FormulaC9 H5 Cl2 N O2 S
Name3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000584904907
PDB chain5krt Chain A Residue 302 [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]
PDB5krt A New Class of Allosteric HIV-1 Integrase Inhibitors Identified by Crystallographic Fragment Screening of the Catalytic Core Domain.
Resolution1.651 Å
Binding residue
(original residue number in PDB)		Q95 A98 Y99 T125
Binding residue
(residue number reindexed from 1)		Q40 A43 Y44 T70
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:5krt, PDBe:5krt, PDBj:5krt
PDBsum5krt
PubMed27645997
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]