Structure of PDB 6fqe Chain B Binding Site BS03

Receptor Information
>6fqe 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 IDD6K
InChIInChI=1S/C7H14O3/c1-5-4-6(8)10-7(2,3)9-5/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1
InChIKeyYZGBOJCVSXYSKT-RITPCOANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(OC(O1)(C)C)O
CACTVS 3.385C[C@@H]1C[C@@H](O)OC(C)(C)O1
OpenEye OEToolkits 2.0.6C[C@@H]1C[C@H](OC(O1)(C)C)O
CACTVS 3.385C[CH]1C[CH](O)OC(C)(C)O1
FormulaC7 H14 O3
Name(4~{S},6~{R})-2,2,6-trimethyl-1,3-dioxan-4-ol
ChEMBL
DrugBank
ZINC
PDB chain6fqe 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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PDB6fqe Phosphotriesterase PTE_A53_4
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 W131 D301 F306
Binding residue
(residue number reindexed from 1)		H32 W106 D276 F281
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H55 H57 K169 H201 H230 D233 G254 D301
Catalytic site (residue number reindexed from 1) H30 H32 K144 H176 H205 D208 G229 D276
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:6fqe, PDBe:6fqe, PDBj:6fqe
PDBsum6fqe
PubMed
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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