Structure of PDB 3jyj Chain A

Receptor sequence
>3jyjA (length=113) Species: 9606 (Homo sapiens) [Search protein sequence]
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPV
FTDSGIHIILRTE
3D structure
PDB3jyj Structure-based design of novel human Pin1 inhibitors (II).
ChainA
Resolution1.87 Å
3D
structure
Catalytic site residues are labeled in the structure
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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.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 JZI A H59 L61 K63 C113 S114 L122 F134 S154 H157 H9 L11 K13 C63 S64 L72 F84 S104 H107 MOAD: Ki=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
BindingDB: IC50=>50000nM,Ki=1800nM
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:3jyj, PDBe:3jyj, PDBj:3jyj
PDBsum3jyj
PubMed20207139
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

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