Structure of PDB 1oik Chain D Binding Site BS02

Receptor Information
>1oik Chain D (length=254) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDVHPVAGRIGAEIRGVKLSPDLDAATVEAIQAALVRHKVIFFRGQTHL
DDQSQEGFAKLLGEPVAHPVVDGTRYLLQLDRANSWHTDVTFVEAYPKAS
ILRSVVAPASGGDTVWANTAAAYQELPEPLRELADKLWAVHSNRVYETEH
PVVRVHPISGERALQLGHFVKRIKGYSLADSQHLFAVLQGHVTRLENTVR
WRWEAGDVAIWDNRATQHYAVDDYGTQPRIVRRVTLAGEVPVGVDGQLSR
TTRK
Ligand information
Ligand IDC26
InChIInChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1
InChIKeyMHGOKSLTIUHUBF-MRVPVSSYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(OCC(CCCC)CC)O
CACTVS 3.341CCCC[CH](CC)CO[S](O)(=O)=O
OpenEye OEToolkits 1.5.0CCCC[C@@H](CC)COS(=O)(=O)O
OpenEye OEToolkits 1.5.0CCCCC(CC)COS(=O)(=O)O
CACTVS 3.341CCCC[C@@H](CC)CO[S](O)(=O)=O
FormulaC8 H18 O4 S
Name(2R)-2-ETHYL-1-HEXANESULFONIC ACID
ChEMBL
DrugBankDB07518
ZINCZINC000002015520
PDB chain1oik Chain D Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1oik Crystal Structure of the Alkylsulfatase Atsk: Insights Into the Catalytic Mechanism of the Fe(II) Alpha-Ketoglutarate-Dependent Dioxygenase Superfamily
Resolution2.06 Å
Binding residue
(original residue number in PDB)		H81 A104 H108 D110 V111 R279
Binding residue
(residue number reindexed from 1)		H68 A83 H87 D89 V90 R233
Annotation score5
Enzymatic activity
Enzyme Commision number 1.14.11.77: alkyl sulfatase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:1oik, PDBe:1oik, PDBj:1oik
PDBsum1oik
PubMed15023059
UniProtQ9WWU5|ATSK_PSEPU Alpha-ketoglutarate-dependent sulfate ester dioxygenase (Gene Name=atsK)

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