Structure of PDB 8af3 Chain A Binding Site BS01

Receptor Information
>8af3 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKS
GSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNI
MLSQKLCMILKDYAKL
Ligand information
Ligand IDTRT
InChIInChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
InChIKeyHEUDUECKTWTQQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(c1ccc(cc1)C(C)(C)CC(C)(C)C)CCOCCOCCOC
CACTVS 3.341COCCOCCOCCOc1ccc(cc1)C(C)(C)CC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOC
FormulaC21 H36 O4
NameFRAGMENT OF TRITON X-100;
1-{2-[2-(2-METHOXYETHOXY)ETHOXY]ETHOXY}-4-(1,1,3,3-TETRAMETHYLBUTYL)BENZENE
ChEMBL
DrugBankDB02080
ZINCZINC000005885272
PDB chain8af3 Chain A Residue 201 [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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PDB8af3 Exploring the Design of Copper Artificial Metalloenzymes
Resolution1.52 Å
Binding residue
(original residue number in PDB)		W36 F79 V82 P89 X111
Binding residue
(residue number reindexed from 1)		W32 F75 V78 P85 X107
Annotation score1
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:8af3, PDBe:8af3, PDBj:8af3
PDBsum8af3
PubMed38505507
UniProtP51659|DHB4_HUMAN Peroxisomal multifunctional enzyme type 2 (Gene Name=HSD17B4)

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