Structure of PDB 3ikd Chain A

Receptor sequence

>3ikdA (length=113) Species: 9606 (Homo sapiens)

EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPV
FTDSGIHIILRTE

3D structure

• PDB: 3ikd Structure-based design of novel human Pin1 inhibitors (I).
• Chain: A
• Resolution: 2.0 Å

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	J9Z	A	H59 K63 R68 R69 C113 L122 F134 S154 H157	H9 K13 R18 R19 C63 L72 F84 S104 H107	PDBbind-CN: -logKd/Ki=6.75,Ki=0.179uM BindingDB: IC50=180nM,Ki=179nM

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)