Structure of PDB 3shd Chain I Binding Site BS01

Receptor Information
>3shd Chain I (length=150) Species: 405955 (Escherichia coli APEC O1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFKPHVTVACVVHAEGKFLVVEETINGKALWNQPAGHLEADETLVEAAAR
ELWEETGISAQPQHFIRMHQWIAPDKTPFLRFLFAIELEQICPTQPHDSD
IDCCRWVSAEEILQASNLRSPLVAESIRCYQSGQRYPLEMIGDFNWPFTK
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3shd Chain I Residue 154 [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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PDB3shd Structure and atypical hydrolysis mechanism of the Nudix hydrolase Orf153 (YmfB) from Escherichia coli
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E51 E55
Binding residue
(residue number reindexed from 1)		E51 E55
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E23 E51 E55 R119
Catalytic site (residue number reindexed from 1) E23 E51 E55 R119
Enzyme Commision number 3.6.1.-
Gene Ontology
Molecular Function
GO:0004787 thiamine diphosphate phosphatase activity
GO:0016787 hydrolase activity
GO:0017110 nucleoside diphosphate phosphatase activity
GO:0017111 ribonucleoside triphosphate phosphatase activity

View graph for
Molecular Function
External links
PDB RCSB:3shd, PDBe:3shd, PDBj:3shd
PDBsum3shd
PubMed
UniProtA1AA28|NUDJ_ECOK1 Phosphatase NudJ (Gene Name=nudJ)

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