Structure of PDB 4kf1 Chain A Binding Site BS03

Receptor Information
>4kf1 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
IMISHDYCCTIDIGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEV
IATIFKENPKKFFS
Ligand information
Ligand IDHT5
InChIInChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyPZUMIWRJDZWNPN-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCC(=O)N[CH]1CCSC1=O
ACDLabs 10.04O=C(NC1C(O)=[S+]CC1)CCCCCCCCC
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CCCCCCCCCC(=O)N[C@H]1CCSC1=O
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)NC1CCSC1=O
FormulaC14 H25 N O2 S
Name(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
ChEMBLCHEMBL4527540
DrugBank
ZINC
PDB chain4kf1 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kf1 Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase SsoPox.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H24 Y97 K137 H170 R223 D256 C258 T265 K271
Binding residue
(residue number reindexed from 1)		H24 Y97 K137 H170 R223 D256 C258 T265 K271
Annotation score1
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:4kf1, PDBe:4kf1, PDBj:4kf1
PDBsum4kf1
PubMed24086491
UniProtQ97VT7|PHP_SACS2 Aryldialkylphosphatase (Gene Name=php)

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