Structure of PDB 1pa9 Chain A Binding Site BS01

Receptor Information
>1pa9 Chain A (length=279) Species: 630 (Yersinia enterocolitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCR
RQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVL
ASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLT
IREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYES
KGSDDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQ
RNGIMVQKDEQLDVLIKLAEGQGRPLLNS
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 chain1pa9 Chain A Residue 737 [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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PDB1pa9 Crystal structure of the Yersinia protein-tyrosine phosphatase YopH complexed with a specific small molecule inhibitor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F67 I70 D194 Q195 C241 R242 A243 V245 G246 R247 Q284
Binding residue
(residue number reindexed from 1)		F44 I47 D171 Q172 C214 R215 A216 V218 G219 R220 Q257
Annotation score1
Binding affinityMOAD: Ki=25uM
PDBbind-CN: -logKd/Ki=4.60,Ki=25uM
Enzymatic activity
Catalytic site (original residue number in PDB) E128 W192 D194 H240 C241 R247 T248
Catalytic site (residue number reindexed from 1) E105 W169 D171 H213 C214 R220 T221
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
View graph for
Biological Process
External links
PDB RCSB:1pa9, PDBe:1pa9, PDBj:1pa9
PDBsum1pa9
PubMed12810712
UniProtP15273|YOPH_YEREN Tyrosine-protein phosphatase YopH (Gene Name=yopH)

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