Structure of PDB 4tyo Chain A Binding Site BS01

Receptor Information
>4tyo Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGE
EDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPV
FTDSGIHIILRTE
Ligand information
Ligand ID39X
InChIInChI=1S/C21H16FN3O3/c22-15-7-8-16-17(10-15)24-19(23-16)11-18(21(27)28)25-20(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10,18H,11H2,(H,23,24)(H,25,26)(H,27,28)/t18-/m1/s1
InChIKeyNKMPZFCFXCJBEY-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)NC(Cc3[nH]c4cc(ccc4n3)F)C(=O)O
ACDLabs 12.01O=C(O)C(NC(=O)c2cc1ccccc1cc2)Cc4nc3ccc(F)cc3n4
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)F)C(=O)O
CACTVS 3.385OC(=O)[C@@H](Cc1[nH]c2cc(F)ccc2n1)NC(=O)c3ccc4ccccc4c3
FormulaC21 H16 F N3 O3
Name3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine
ChEMBLCHEMBL3322219
DrugBank
ZINCZINC000038224839
PDB chain4tyo Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4tyo Structure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H59 L61 K63 C113 S115 L122 Q131 F134 S154 H157
Binding residue
(residue number reindexed from 1)		H9 L11 K13 C63 S65 L72 Q81 F84 S104 H107
Annotation score1
Binding affinityMOAD: Ki=0.08uM
PDBbind-CN: -logKd/Ki=7.10,Ki=0.08uM
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

View graph for
Molecular Function
External links
PDB RCSB:4tyo, PDBe:4tyo, PDBj:4tyo
PDBsum4tyo
PubMed25091930
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

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