Structure of PDB 4ck3 Chain A Binding Site BS01

Receptor Information
>4ck3 Chain A (length=149) 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
KELKKIIGQVRDQAEHLKTAVQMAVFIHNHKRKGYSAGERIVDIIATDI
Ligand information
Ligand IDK1T
InChIInChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKeyRVKWMXPCIVFAJW-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
ACDLabs 12.01O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN
CACTVS 3.385CC(C)C[CH](CNC(=O)CCCN)Cc1ccc2OCOc2c1C(O)=O
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)CCCN
FormulaC19 H28 N2 O5
Name5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921001
PDB chain4ck3 Chain A Residue 1213 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ck3 Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		A169 E170 H171 T174 M178
Binding residue
(residue number reindexed from 1)		A114 E115 H116 T119 M123
Annotation score1
Binding affinityMOAD: Kd=268uM
PDBbind-CN: -logKd/Ki=3.57,Kd=268uM
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:4ck3, PDBe:4ck3, PDBj:4ck3
PDBsum4ck3
PubMed24532034
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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