Structure of PDB 4cjt Chain B Binding Site BS01

Receptor Information
>4cjt Chain B (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]
SSPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLA
GRWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMN
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDIQ
Ligand information
Ligand IDHLR
InChIInChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9)
InChIKeyNLMVYUBGWZWUGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1noc2ccccc12
ACDLabs 12.01n2oc1ccccc1c2N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(no2)N
FormulaC7 H6 N2 O
Name1,2-benzoxazol-3-amine
ChEMBL
DrugBank
ZINCZINC000000161908
PDB chain4cjt Chain A Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cjt Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.71 Å
Binding residue
(original residue number in PDB)		R107 W108 P109
Binding residue
(residue number reindexed from 1)		R52 W53 P54
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4cjt, PDBe:4cjt, PDBj:4cjt
PDBsum4cjt
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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