Structure of PDB 3uf9 Chain A Binding Site BS03

Receptor Information
>3uf9 Chain A (length=314) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAV
NEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYI
DLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVE
KVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHL
GDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDK
IMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEV
IATIFKENPKKFFS
Ligand information
Ligand IDFST
InChIInChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m1/s1
InChIKeyXDNBJTQLKCIJBV-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCO[P](=S)(OCC)Oc1ccc(cc1)[S](C)=O
ACDLabs 12.01O=S(c1ccc(OP(=S)(OCC)OCC)cc1)C
OpenEye OEToolkits 1.7.6CCOP(=S)(OCC)Oc1ccc(cc1)[S@](=O)C
OpenEye OEToolkits 1.7.6CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C
CACTVS 3.370CCO[P](=S)(OCC)Oc1ccc(cc1)[S@@](C)=O
FormulaC11 H17 O4 P S2
NameO,O-diethyl O-{4-[(R)-methylsulfinyl]phenyl} phosphorothioate;
Fensulfothion
ChEMBL
DrugBank
ZINCZINC000003875793
PDB chain3uf9 Chain A Residue 317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uf9 Characterisation of the organophosphate hydrolase catalytic activity of SsoPox
Resolution2.68 Å
Binding residue
(original residue number in PDB)		H24 D256 C258 I261 W263 T265 A266
Binding residue
(residue number reindexed from 1)		H24 D256 C258 I261 W263 T265 A266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.11,Ki=7.78mM
Enzymatic activity
Catalytic site (original residue number in PDB) H22 H24 K137 H170 H199 D202 R223 D256
Catalytic site (residue number reindexed from 1) H22 H24 K137 H170 H199 D202 R223 D256
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3uf9, PDBe:3uf9, PDBj:3uf9
PDBsum3uf9
PubMed23139857
UniProtQ97VT7|PHP_SACS2 Aryldialkylphosphatase (Gene Name=php)

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