Structure of PDB 8p7i Chain A Binding Site BS03

Receptor Information
>8p7i 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 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 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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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 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:8p7i, PDBe:8p7i, PDBj:8p7i
PDBsum8p7i
PubMed37860961
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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