Structure of PDB 8p7k Chain A Binding Site BS03

Receptor Information
>8p7k Chain A (length=327) 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
FLREKGVPQETLAGITVTNPARFLSPT
Ligand information
Ligand IDE5N
InChIInChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKeyAQYCMVICBNBXNA-SCSAIBSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CCC(O)=O)C(O)=O
CACTVS 3.385C[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6CC(CCC(=O)O)C(=O)O
FormulaC6 H10 O4
Name(2~{R})-2-methylpentanedioic acid
ChEMBL
DrugBank
ZINCZINC000000388194
PDB chain8p7k 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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PDB8p7k The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Resolution1.929 Å
Binding residue
(original residue number in PDB)		H57 W131 H201 H230 D301
Binding residue
(residue number reindexed from 1)		H23 W97 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:8p7k, PDBe:8p7k, PDBj:8p7k
PDBsum8p7k
PubMed37860961
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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