Structure of PDB 8p7u Chain A Binding Site BS03

Receptor Information
>8p7u Chain A (length=330) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAV
RGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDP
PLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVL
RAAARASLATGVPVTTHTLASQRDGEQQAAIFESEGLSPSRVCIGHSDDT
DDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLI
KALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIP
FLREKGVSNETLAGITVTNPARFLSPTLRA
Ligand information
Ligand IDX3T
InChIInChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h2-5,7-8H,1H2
InChIKeyPCGBVGIPMKGMRM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C=CC(C=C1)(O)O
CACTVS 3.385OC1(O)C=CCC=C1
FormulaC6 H8 O2
Namecyclohexa-2,5-diene-1,1-diol
ChEMBL
DrugBank
ZINC
PDB chain8p7u Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8p7u The impact of molecular variants, crystallization conditions and the space group on ligand–protein complexes: a case study on bacterial phosphotriesterase
Resolution1.38 Å
Binding residue
(original residue number in PDB)		H57 H201 H230 D301
Binding residue
(residue number reindexed from 1)		H23 H167 H196 D267
Annotation score1
Enzymatic activity
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:8p7u, PDBe:8p7u, PDBj:8p7u
PDBsum8p7u
PubMed37860961
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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