Structure of PDB 1pty Chain A Binding Site BS01

Receptor Information
>1pty Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHSSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
Ligand information
Ligand IDPTR
InChIInChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
InChIKeyDCWXELXMIBXGTH-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O
CACTVS 3.341N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O
ACDLabs 10.04O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O
FormulaC9 H12 N O6 P
NameO-PHOSPHOTYROSINE;
PHOSPHONOTYROSINE
ChEMBLCHEMBL286939
DrugBankDB01962
ZINCZINC000001530464
PDB chain1pty Chain A Residue 323 [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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PDB1pty Identification of a second aryl phosphate-binding site in protein-tyrosine phosphatase 1B: a paradigm for inhibitor design.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y46 F182 S215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 F181 S214 S215 A216 I218 G219 R220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 S215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D180 S214 R220 S221 Q261
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:1pty, PDBe:1pty, PDBj:1pty
PDBsum1pty
PubMed9391040
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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