Structure of PDB 7f0m Chain B Binding Site BS02

Receptor Information
>7f0m Chain B (length=146) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQS
RRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAK
ARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
Ligand information
Ligand ID0BF
InChIInChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2
InChIKeyCQONNOYAHGRTDI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2c3ccc(o3)CN4C(=O)CSC45CCN(CC5)C(=O)CCl
FormulaC24 H23 Cl N2 O3 S
Name8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
ChEMBLCHEMBL5075017
DrugBank
ZINC
PDB chain7f0m Chain D Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7f0m Computational and Structure-Based Development of High Potent Cell-Active Covalent Inhibitor Targeting the Peptidyl-Prolyl Isomerase NIMA-Interacting-1 (Pin1).
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E12 Y23 F25 H27
Binding residue
(residue number reindexed from 1)		E7 Y18 F20 H22
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
GO:0003774 cytoskeletal motor activity
GO:0005515 protein binding
GO:0008013 beta-catenin binding
GO:0016859 cis-trans isomerase activity
GO:0031434 mitogen-activated protein kinase kinase binding
GO:0032794 GTPase activating protein binding
GO:0048156 tau protein binding
GO:0050815 phosphoserine residue binding
GO:0050816 phosphothreonine residue binding
GO:0051219 phosphoprotein binding
GO:1990757 ubiquitin ligase activator activity
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0001666 response to hypoxia
GO:0001932 regulation of protein phosphorylation
GO:0001934 positive regulation of protein phosphorylation
GO:0007088 regulation of mitotic nuclear division
GO:0010468 regulation of gene expression
GO:0030182 neuron differentiation
GO:0030512 negative regulation of transforming growth factor beta receptor signaling pathway
GO:0031647 regulation of protein stability
GO:0032091 negative regulation of protein binding
GO:0032092 positive regulation of protein binding
GO:0032465 regulation of cytokinesis
GO:0042177 negative regulation of protein catabolic process
GO:0043547 positive regulation of GTPase activity
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046785 microtubule polymerization
GO:0050808 synapse organization
GO:0050821 protein stabilization
GO:0060255 regulation of macromolecule metabolic process
GO:0060392 negative regulation of SMAD protein signal transduction
GO:0070373 negative regulation of ERK1 and ERK2 cascade
GO:0080090 regulation of primary metabolic process
GO:0090263 positive regulation of canonical Wnt signaling pathway
GO:1900180 regulation of protein localization to nucleus
GO:1902430 negative regulation of amyloid-beta formation
GO:2000146 negative regulation of cell motility
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016607 nuclear speck
GO:0030496 midbody
GO:0036064 ciliary basal body
GO:0098978 glutamatergic synapse
GO:0099524 postsynaptic cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7f0m, PDBe:7f0m, PDBj:7f0m
PDBsum7f0m
PubMed35089030
UniProtQ13526|PIN1_HUMAN Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (Gene Name=PIN1)

[Back to BioLiP]