Structure of PDB 3upm Chain B Binding Site BS01

Receptor Information
>3upm Chain B (length=320) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVR
GLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPP
LSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLR
AAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTD
DLSYLTALAARGYLIGLDQIPFSAISASALLGNRSWQTRALLIKALIDQG
YMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGV
PQETLAGITVTNPARFLSPT
Ligand information
Ligand IDCO
InChIInChI=1S/Co/q+2
InChIKeyXLJKHNWPARRRJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Co+2]
CACTVS 3.341[Co++]
FormulaCo
NameCOBALT (II) ION
ChEMBL
DrugBankDB14205
ZINC
PDB chain3upm Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3upm Enzymes for the homeland defense: optimizing phosphotriesterase for the hydrolysis of organophosphate nerve agents.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H55 H57 K169 D301
Binding residue
(residue number reindexed from 1)		H20 H22 K134 D260
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 Q254 D301
Catalytic site (residue number reindexed from 1) H20 H22 K134 H166 H195 D198 Q219 D260
Enzyme Commision number 3.1.8.1: aryldialkylphosphatase.
Gene Ontology
Molecular Function
GO:0004063 aryldialkylphosphatase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0016788 hydrolase activity, acting on ester bonds
GO:0046872 metal ion binding
Biological Process
GO:0009056 catabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3upm, PDBe:3upm, PDBj:3upm
PDBsum3upm
PubMed22809162
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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