Structure of PDB 1gfy Chain A Binding Site BS01

Receptor Information
>1gfy Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYVNVSPF
DHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQ
KSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTY
YTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESG
SLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLD
MRKFRCQLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDCOL
InChIInChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyZPDVRWNOCOREGF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)Nc1sc2CSCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0C1CSCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCSC2
FormulaC10 H9 N O5 S2
Name2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]THIOPYRAN-3-CARBOXYLIC ACID
ChEMBLCHEMBL139423
DrugBankDB02072
ZINCZINC000003591081
PDB chain1gfy 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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PDB1gfy Residue 259 is a key determinant of substrate specificity of protein-tyrosine phosphatases 1B and alpha.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		Y46 N48 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y44 N46 K118 D179 F180 C213 S214 A215 I217 G218 R219 Q260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.08,Ki=8.32uM
BindingDB: Ki=8317.64nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D179 C213 R219 S220 Q260
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:1gfy, PDBe:1gfy, PDBj:1gfy
PDBsum1gfy
PubMed10748206
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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