Structure of PDB 3blu Chain A Binding Site BS01

Receptor Information
>3blu Chain A (length=282) Species: 630 (Yersinia enterocolitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCRR
QTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLA
SSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTI
REAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESK
GSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQM
RVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS
Ligand information
Ligand IDPVS
InChIInChI=1S/C8H8O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyUJTPZISIAWDGFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=CS(=O)(=O)c1ccccc1
CACTVS 3.341C=C[S](=O)(=O)c1ccccc1
sulfone
FormulaC8 H8 O2 S
Name(ethenylsulfonyl)benzene;
Phenyl Vinyl Sulphone
ChEMBLCHEMBL165058
DrugBank
ZINCZINC000000391881
PDB chain3blu Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3blu Aryl vinyl sulfonates and sulfones as active site-directed and mechanism-based probes for protein tyrosine phosphatases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F229 D356 C403 R404 A405 G406 V407 G408 R409 T410 Q446
Binding residue
(residue number reindexed from 1)		F43 D170 C217 R218 A219 G220 V221 G222 R223 T224 Q260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.46,Ki=0.35mM
Enzymatic activity
Catalytic site (original residue number in PDB) E290 W354 D356 H402 C403 R409 T410
Catalytic site (residue number reindexed from 1) E104 W168 D170 H216 C217 R223 T224
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:3blu, PDBe:3blu, PDBj:3blu
PDBsum3blu
PubMed18528979
UniProtP15273|YOPH_YEREN Tyrosine-protein phosphatase YopH (Gene Name=yopH)

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