Structure of PDB 4cjr Chain A Binding Site BS01

Receptor Information
>4cjr Chain A (length=148) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQEDGIPYNPQSQGVIESMNK
ELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRGYSAGERIVDIIATDIQ
Ligand information
Ligand IDFYM
InChIInChI=1S/C27H28N2O7/c1-29(14-18-5-4-6-22(34-3)25(18)27(31)32)15-19-11-23-24(36-16-35-23)12-21(19)26(30)28-13-17-7-9-20(33-2)10-8-17/h4-12H,13-16H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyROSKQERDRZMWLB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNC(=O)c2cc3OCOc3cc2CN(C)Cc4cccc(OC)c4C(O)=O)cc1
ACDLabs 12.01O=C(O)c1c(OC)cccc1CN(C)Cc2c(cc3OCOc3c2)C(=O)NCc4ccc(OC)cc4
OpenEye OEToolkits 1.9.2CN(Cc1cccc(c1C(=O)O)OC)Cc2cc3c(cc2C(=O)NCc4ccc(cc4)OC)OCO3
FormulaC27 H28 N2 O7
Name2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid
ChEMBL
DrugBank
ZINCZINC000095921392
PDB chain4cjr 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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PDB4cjr Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.8 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: Kd=793uM
PDBbind-CN: -logKd/Ki=3.10,Kd=793uM
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:4cjr, PDBe:4cjr, PDBj:4cjr
PDBsum4cjr
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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