Structure of PDB 4gry Chain A Binding Site BS01

Receptor Information
>4gry Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFWEEFESLQKQEVKNLHQRLEGQRPENKGKNRYKNILPFDHSRVILQGR
DSNIPGSDYINANYIKNQLLNAKTYIASQGCLEATVNDFWQMAWQENSRV
IVMTTREVPYWPEVGMQRAYGPYSVTNCGEHDTTEYKLRTLQVSPLDNGD
LIREIWHYQYLSWPDHGVPSEPGGVLSFLDQINQRQESLPHAGPIIVHSS
AGIGRTGTIIVIDMLMENISTKGLDCDIDIQKTIQMVRAQRSGMVQTEAQ
YKFIYVAIAQFIETTKKKLEV
Ligand information
Ligand IDSO4
InChIInChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKeyQAOWNCQODCNURD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[O-]S(=O)(=O)[O-]
CACTVS 3.341[O-][S]([O-])(=O)=O
ACDLabs 10.04[O-]S([O-])(=O)=O
FormulaO4 S
NameSULFATE ION
ChEMBL
DrugBankDB14546
ZINC
PDB chain4gry 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

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PDB4gry Structure-guided studies of the SHP-1/JAK1 interaction provide new insights into phosphatase catalytic domain substrate recognition.
Resolution1.6998 Å
Binding residue
(original residue number in PDB)		S453 A455 G458 R459
Binding residue
(residue number reindexed from 1)		S199 A201 G204 R205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D419 S453 R459 T460 Q500
Catalytic site (residue number reindexed from 1) D165 S199 R205 T206 Q246
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4gry, PDBe:4gry, PDBj:4gry
PDBsum4gry
PubMed23296072
UniProtP29350|PTN6_HUMAN Tyrosine-protein phosphatase non-receptor type 6 (Gene Name=PTPN6)

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