Structure of PDB 8p7i Chain B Binding Site BS03

Receptor Information
>8p7i Chain B (length=340) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ISEFITNSGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGS
RAALVEKAVRGLRRARAAGVRTIVDVSTFDAGRDVSLLAEVSRAADVHIV
AATGLWEDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATQGK
ATPFQELVLRAAARASLATGVPVTTHTFASQRDGEQQAAIFESEGLSPSR
VCIGHSDDTDDLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNR
SWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGM
AFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS
Ligand information
Ligand IDX3E
InChIInChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyLLPWZEAIWVWWNV-UHNVWZDZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(OC(O1)C)(O)O
CACTVS 3.385C[CH]1CC(O)(O)O[CH](C)O1
CACTVS 3.385C[C@@H]1CC(O)(O)O[C@@H](C)O1
OpenEye OEToolkits 2.0.7C[C@@H]1CC(O[C@H](O1)C)(O)O
FormulaC6 H12 O4
Name(2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol
ChEMBL
DrugBank
ZINC
PDB chain8p7i 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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PDB8p7i The impact of molecular variants, crystallization conditions and the space group on ligand–protein complexes: a case study on bacterial phosphotriesterase
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 H201 H230 D301
Binding residue
(residue number reindexed from 1)		H32 H176 H205 D276
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:8p7i, PDBe:8p7i, PDBj:8p7i
PDBsum8p7i
PubMed37860961
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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