Structure of PDB 3blt Chain A Binding Site BS01

Receptor Information
>3blt 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 IDPSY
InChIInChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKeyCILDJVVXNMDAGY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C=C[S](=O)(=O)Oc1ccccc1
OpenEye OEToolkits 1.5.0C=CS(=O)(=O)Oc1ccccc1
ACDLabs 10.04O=S(=O)(Oc1ccccc1)\C=C
FormulaC8 H8 O3 S
Namephenyl ethenesulfonate
ChEMBL
DrugBankDB08433
ZINCZINC000002167094
PDB chain3blt Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3blt Aryl vinyl sulfonates and sulfones as active site-directed and mechanism-based probes for protein tyrosine phosphatases.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D356 C403 R404 A405 G406 V407 G408 R409 T410 Q446
Binding residue
(residue number reindexed from 1)		D170 C217 R218 A219 G220 V221 G222 R223 T224 Q260
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.54,Ki=0.29mM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3blt, PDBe:3blt, PDBj:3blt
PDBsum3blt
PubMed18528979
UniProtP15273|YOPH_YEREN Tyrosine-protein phosphatase YopH (Gene Name=yopH)

[Back to BioLiP]