Structure of PDB 3jyj Chain B Binding Site BS01

Receptor Information

>3jyj Chain B (length=113) Species: 9606 (Homo sapiens)

EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPV
FTDSGIHIILRTE

Ligand information

• Ligand ID: JZI
• InChI: InChI=1S/C22H19NO3/c24-21(19-14-13-17-10-4-5-11-18(17)15-19)23-20(22(25)26)12-6-9-16-7-2-1-3-8-16/h1-11,13-15,20H,12H2,(H,23,24)(H,25,26)/b9-6+/t20-/m1/s1
• InChIKey: OOTIJYFZZMIZHN-AQDCRGGLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3c2
  CACTVS 3.352: OC(=O)[C@@H](C/C=C/c1ccccc1)NC(=O)c2ccc3ccccc3c2
  ACDLabs 11.02: O=C(O)C(NC(=O)c2ccc1c(cccc1)c2)C\C=C\c3ccccc3
  OpenEye OEToolkits 1.7.0: c1ccc(cc1)C=CCC(C(=O)O)NC(=O)c2ccc3ccccc3c2
  CACTVS 3.352: OC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc3ccccc3c2
• Formula: C22 H19 N O3
• Name: (2R,4E)-2-[(naphthalen-2-ylcarbonyl)amino]-5-phenylpent-4-enoic acid
• ChEMBL: CHEMBL1090714
• ZINC: ZINC000044717227
• PDB chain: 3jyj Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3jyj Structure-based design of novel human Pin1 inhibitors (II).
• Resolution: 1.87 Å
• Binding residue (original residue number in PDB): H59 K63 R69 C113 S114 S115 L122 M130 F134 S154 H157
• Binding residue (residue number reindexed from 1): H9 K13 R19 C63 S64 S65 L72 M80 F84 S104 H107
• Annotation score: 1
• Binding affinity: MOAD: Ki=1.8uM
  BindingDB: IC50=>50000nM,Ki=1800nM

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:3jyj, PDBe:3jyj, PDBj:3jyj
• PDBsum: 3jyj
• PubMed: 20207139
• UniProt: Q13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)