Structure of PDB 1ikt Chain A Binding Site BS01

Receptor Information
>1ikt Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSG
SGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIM
LSQKLQMILKDYAKL
Ligand information
Ligand IDOXN
InChIInChI=1S/C34H62O11/c1-33(2,3)30-34(4,5)31-6-8-32(9-7-31)45-29-28-44-27-26-43-25-24-42-23-22-41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-35/h6-9,35H,10-30H2,1-5H3
InChIKeyIVKNZCBNXPYYKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
CACTVS 3.341CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1
FormulaC34 H62 O11
NameOXTOXYNOL-10;
ALPHA-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENYL]-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL);
TRITON X-100
ChEMBLCHEMBL1235043
DrugBank
ZINCZINC000058633062
PDB chain1ikt Chain A Residue 123 [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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PDB1ikt Crystal structure of the liganded SCP-2-like domain of human peroxisomal multifunctional enzyme type 2 at 1.75 A resolution.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W36 F79 Q90 F93 S107 Q108 Q111
Binding residue
(residue number reindexed from 1)		W31 F74 Q85 F88 S102 Q103 Q106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.40,Kd=400uM
Enzymatic activity
Enzyme Commision number 1.1.1.n12: (3R)-hydroxyacyl-CoA dehydrogenase.
4.2.1.107: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-enoyl-CoA hydratase.
4.2.1.119: enoyl-CoA hydratase 2.
External links
PDB RCSB:1ikt, PDBe:1ikt, PDBj:1ikt
PDBsum1ikt
PubMed11700068
UniProtP51659|DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (Gene Name=HSD17B4)

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