Structure of PDB 5ka1 Chain A Binding Site BS01

Receptor Information
>5ka1 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRD
VSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEM
VWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISED
IKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKV
RESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKK
VLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
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 chain5ka1 Chain A Residue 301 [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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PDB5ka1 Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		Y46 D48 K120 D181 F182 C215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y48 D50 K122 D183 F184 C217 S218 A219 I221 G222 R223
Annotation score1
Binding affinityMOAD: Kd=33uM
PDBbind-CN: -logKd/Ki=4.48,Kd=33uM
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) D183 C217 R223 S224 Q264
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:5ka1, PDBe:5ka1, PDBj:5ka1
PDBsum5ka1
PubMed28212750
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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