Structure of PDB 4cjq Chain A Binding Site BS01

Receptor Information
>4cjq 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 IDVXO
InChIInChI=1S/C25H28N2O5/c1-15(2)9-16(10-17-7-8-21-24(32-14-31-21)23(17)25(29)30)12-27-22(28)11-18-13-26-20-6-4-3-5-19(18)20/h3-8,13,15-16,26H,9-12,14H2,1-2H3,(H,27,28)(H,29,30)/t16-/m0/s1
InChIKeyMHGZHTDTSPSYHZ-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)Cc3c[nH]c4c3cccc4
CACTVS 3.385CC(C)C[C@H](CNC(=O)Cc1c[nH]c2ccccc12)Cc3ccc4OCOc4c3C(O)=O
FormulaC25 H28 N2 O5
Name5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095920997
PDB chain4cjq Chain A Residue 1214 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cjq Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		D167 A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		D111 A113 E114 H115 T118 M122
Annotation score1
Binding affinityMOAD: Kd=256uM
PDBbind-CN: -logKd/Ki=3.59,Kd=256uM
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:4cjq, PDBe:4cjq, PDBj:4cjq
PDBsum4cjq
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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