Structure of PDB 6h8s Chain A Binding Site BS01

Receptor Information
>6h8s Chain A (length=291) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAHEYLLSASRVLRAEELHEKALDPFLLQAEFFEIPMNFVDPKEYDIPGL
VRKNRYKTILPNPHSRVRLTSPDPEDPLSSYINANYIRGYSGEEKVYIAT
QGPIVSTVADFWRMVWQERTPIIVMITNIEEMNEKCTEYWPEEQVVHDGV
EITVQKVIHTEDYRLRLISLRRGTEERTLKHYWFTSWPDQKTPDRAPPLL
HLVREVEEAAQQEGPHCSPIIVHCSAGIGRTGCFIATSICCQQLRREGVV
DILKTTCQLRQDRGGMIQTCEQYQFVHHAMSLYEKQLSHQS
Ligand information
Ligand IDFSZ
InChIInChI=1S/C13H17F3N4/c14-13(15,16)10-5-9(8-1-3-19-4-2-8)6-11(7-10)20-12(17)18/h5-8,19H,1-4H2,(H4,17,18,20)
InChIKeySVJLJEMEWHBCNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
OpenEye OEToolkits 2.0.6c1c(cc(cc1C(F)(F)F)NC(=N)N)C2CCNCC2
CACTVS 3.385NC(=N)Nc1cc(cc(c1)C(F)(F)F)C2CCNCC2
FormulaC13 H17 F3 N4
Name1-[3-piperidin-4-yl-5-(trifluoromethyl)phenyl]guanidine
ChEMBLCHEMBL4476817
DrugBank
ZINC
PDB chain6h8s Chain A Residue 601 [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]
PDB6h8s Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule.
Resolution1.771 Å
Binding residue
(original residue number in PDB)		E341 V344 Y345 E455 A458 C465 I468
Binding residue
(residue number reindexed from 1)		E93 V96 Y97 E207 A210 C217 I220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.42,Kd=37.7uM
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6h8s, PDBe:6h8s, PDBj:6h8s
PDBsum6h8s
PubMed30207464
UniProtP54830|PTN5_MOUSE Tyrosine-protein phosphatase non-receptor type 5 (Gene Name=Ptpn5)

[Back to BioLiP]