Structure of PDB 5kad Chain A Binding Site BS01

Receptor Information
>5kad Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMASMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRY
RDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFW
EMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLIS
EDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLAFLF
KVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDI
KKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFI
Ligand information
Ligand IDOTA
InChIInChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyZIBMATWHOAGNTR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
OpenEye OEToolkits 1.5.0C1CNCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Nc1sc2CNCCc2c1C(O)=O
FormulaC10 H10 N2 O5 S
Name2-(OXALYL-AMINO)-4,5,6,7-TETRAHYDRO-THIENO[2,3-C]PYRIDINE-3-CARBOXYLIC ACID
ChEMBLCHEMBL139393
DrugBankDB03670
ZINCZINC000001551920
PDB chain5kad Chain A Residue 401 [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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PDB5kad Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y46 D48 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y50 D52 K124 D185 F186 C219 S220 A221 I223 G224 R225 Q266
Annotation score1
Binding affinityMOAD: Kd=37uM
PDBbind-CN: -logKd/Ki=4.43,Kd=37uM
BindingDB: IC50=500000nM,Ki=11500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D185 C219 R225 S226 Q266
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:5kad, PDBe:5kad, PDBj:5kad
PDBsum5kad
PubMed28212750
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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