Structure of PDB 8p7k Chain B Binding Site BS03

Receptor Information
>8p7k Chain B (length=334) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVE
KAVRGLRRARAAGVRTIVDVSTFDAGRDVSLLAEVSRAADVHIVAATGLW
EDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATQGKATPFQE
LVLRAAARASLATGVPVTTHTFASQRDGEQQAAIFESEGLSPSRVCIGHS
DDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRA
LLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLR
VIPFLREKGVPQETLAGITVTNPARFLSPTLRAS
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 B 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 H201 H230 D301
Binding residue
(residue number reindexed from 1)		H26 H170 H199 D270
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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