Structure of PDB 6fs3 Chain B Binding Site BS02

Receptor Information
>6fs3 Chain B (length=331) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAV
RGLRRARAAGVRTIVDVSTFDAGRDVSLLAEVSRAADVHIVAATGLWEDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATQGKATPFQELVL
RAAARASLATGVPVTTHTFASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLI
KALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIP
FLREKGVPQETLAGITVTNPARFLSPTLRAS
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6fs3 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fs3 Crystal structures of Bacterail Phosphotriesterase variant with high catalytic activity towards organophosphate nerve agents developed by use of structure-based design and molecular evolution
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H201 H230
Binding residue
(residue number reindexed from 1)		H167 H196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 G254 D301
Catalytic site (residue number reindexed from 1) H21 H23 K135 H167 H196 D199 G220 D267
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:6fs3, PDBe:6fs3, PDBj:6fs3
PDBsum6fs3
PubMed
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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