Structure of PDB 6fu6 Chain B Binding Site BS03

Receptor Information
>6fu6 Chain B (length=329) Species: 293 (Brevundimonas diminuta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRAALVEKAVR
GLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWEDPP
LSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATNGKATPFQELVLR
AAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTD
DLSYLTALAARGYLIGLDGIPHSAIGLEDNASASALLGNRSWQTRALLIK
ALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDSVNPDGMAFIPLRVIPF
LREKGVSQETLAGITVTNPARFLSPTLRA
Ligand information
Ligand IDTA8
InChIInChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-,8-/m0/s1
InChIKeyUEYGDIASMOPQFG-FXQIFTODSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CC(CC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
OpenEye OEToolkits 1.9.2C[C@@H](C[C@@H](C[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
CACTVS 3.385C[C@@H](C[C@@H](C[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CC(C(=O)O)CCC(=O)O)CC(C(=O)O)C
CACTVS 3.385C[CH](C[CH](C[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O
FormulaC12 H18 O8
NamePOLYACRYLIC ACID;
OCTANE-1,3,5,7-TETRACARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000095920536
PDB chain6fu6 Chain B Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fu6 Phosphotriesterase PTE_A53_4
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H201 H230 D301
Binding residue
(residue number reindexed from 1)		H166 H195 D266
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) H20 H22 K134 H166 H195 D198 G219 D266
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:6fu6, PDBe:6fu6, PDBj:6fu6
PDBsum6fu6
PubMed
UniProtP0A434|OPD_BREDI Parathion hydrolase (Gene Name=opd)

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