Structure of PDB 3ikd Chain B Binding Site BS01

Receptor Information
>3ikd Chain B (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDF
ESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTD
SGIHIILRTE
Ligand information
Ligand IDJ9Z
InChIInChI=1S/C18H18NO5PS/c20-18(17-11-14-8-4-5-9-16(14)26-17)19-15(12-24-25(21,22)23)10-13-6-2-1-3-7-13/h1-9,11,15H,10,12H2,(H,19,20)(H2,21,22,23)/p-2/t15-/m1/s1
InChIKeySXNKHSLGMRZBAC-OAHLLOKOSA-L
SMILES
SoftwareSMILES
CACTVS 3.352[O-][P]([O-])(=O)OC[CH](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
CACTVS 3.352[O-][P]([O-])(=O)OC[C@@H](Cc1ccccc1)NC(=O)c2sc3ccccc3c2
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
ACDLabs 11.02[O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
FormulaC18 H16 N O5 P S
Name(2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
ChEMBL
DrugBank
ZINC
PDB chain3ikd Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ikd Structure-based design of novel human Pin1 inhibitors (I).
Resolution2.0 Å
Binding residue
(original residue number in PDB)
K63 C113 L122 M130 F134 S154 H157
Binding residue
(residue number reindexed from 1)
K10 C60 L69 M77 F81 S101 H104
Annotation score1
Binding affinityBindingDB: IC50=180nM,Ki=179nM
Enzymatic activity
Catalytic site (original residue number in PDB) H59 C113 Q131 S154 H157
Catalytic site (residue number reindexed from 1) H6 C60 Q78 S101 H104
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:3ikd, PDBe:3ikd, PDBj:3ikd
PDBsum3ikd
PubMed19729306
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

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