Structure of PDB 3kac Chain B Binding Site BS01

Receptor Information
>3kac Chain B (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGEPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKS
GEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSG
PVFTDSGIHIILRTE
Ligand information
Ligand ID4BX
InChIInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyXYWJNTOURDMTPI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(O)CCc2nc1ccccc1n2
CACTVS 3.352OC(=O)CCc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)[nH]c(n2)CCC(=O)O
FormulaC10 H10 N2 O2
Name3-(1H-benzimidazol-2-yl)propanoic acid
ChEMBLCHEMBL596009
DrugBank
ZINCZINC000000051581
PDB chain3kac Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3kac Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H59 K63 R69 F134 S154 H157
Binding residue
(residue number reindexed from 1)		H11 K15 R21 F86 S106 H109
Annotation score1
Binding affinityMOAD: ic50=740uM
BindingDB: IC50=>10000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H59 C113 Q131 S154 H157
Catalytic site (residue number reindexed from 1) H11 C65 Q83 S106 H109
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:3kac, PDBe:3kac, PDBj:3kac
PDBsum3kac
PubMed19969456
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

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