Structure of PDB 3u96 Chain A Binding Site BS01

Receptor Information
>3u96 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
REAGQKTISVPVVHVGNWPDFTAVSSEVTKALASLVDQTAETKRNMYESK
GSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQM
RVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS
Ligand information
Ligand IDCSN
InChIInChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
InChIKeyXMCCOOONGGUOLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])OS(=O)(=O)O)O
CACTVS 3.341Oc1ccc(cc1O[S](O)(=O)=O)[N+]([O-])=O
ACDLabs 10.04O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O
FormulaC6 H5 N O7 S
NameN,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM
ChEMBL
DrugBankDB01800
ZINCZINC000002046903
PDB chain3u96 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3u96 Investigation of catalytic loop structure, dynamics, and function relationship of Yersinia protein tyrosine phosphatase by temperature-jump relaxation spectroscopy and X-ray structural determination.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F229 C403 R404 A405 V407 G408 R409 Q446
Binding residue
(residue number reindexed from 1)		F43 C217 R218 A219 V221 G222 R223 Q260
Annotation score1
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:3u96, PDBe:3u96, PDBj:3u96
PDBsum3u96
PubMed22564106
UniProtP15273|YOPH_YEREN Tyrosine-protein phosphatase YopH (Gene Name=yopH)

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