Structure of PDB 3ikd Chain A Binding Site BS01

Receptor Information

>3ikd Chain A (length=113) Species: 9606 (Homo sapiens)

EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPV
FTDSGIHIILRTE

Ligand information

• Ligand ID: J9Z
• InChI: InChI=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
• InChIKey: SXNKHSLGMRZBAC-OAHLLOKOSA-L
• SMILES:
  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 1.7.0: c1ccc(cc1)CC(COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
  ACDLabs 11.02: [O-]P([O-])(=O)OCC(NC(=O)c2sc1ccccc1c2)Cc3ccccc3
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3ccccc3s2
• Formula: C18 H16 N O5 P S
• Name: (2R)-2-[(1-benzothiophen-2-ylcarbonyl)amino]-3-phenylpropyl phosphate
• PDB chain: 3ikd Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ikd Structure-based design of novel human Pin1 inhibitors (I).
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H59 K63 R68 R69 C113 L122 F134 S154 H157
• Binding residue (residue number reindexed from 1): H9 K13 R18 R19 C63 L72 F84 S104 H107
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.75,Ki=0.179uM
  BindingDB: 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): H9 C63 Q81 S104 H107
• Enzyme Commision number: 5.2.1.8: peptidylprolyl isomerase.

Gene Ontology

Molecular Function

• GO:0003755 peptidyl-prolyl cis-trans isomerase activity

External links

• PDB: RCSB:3ikd, PDBe:3ikd, PDBj:3ikd
• PDBsum: 3ikd
• PubMed: 19729306
• UniProt: Q13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)