Structure of PDB 8w0s Chain A Binding Site BS01

Receptor Information
>8w0s Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVV
PLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAK
GDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSV
GQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLD
AVKHLTHAQSTLD
Ligand information
Ligand IDA1AEV
InChIInChI=1S/C21H26F3N3O3/c1-25-19(29)27(17-4-2-16(3-5-17)21(22,23)24)18(28)20(25)8-10-26(11-9-20)14-15-6-12-30-13-7-15/h2-5,15H,6-14H2,1H3
InChIKeyPGRXOQYVDWCZAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(cc1)N1C(=O)C2(CCN(CC2)CC2CCOCC2)N(C)C1=O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1C(=O)N(C(=O)C12CCN(CC2)CC3CCOCC3)c4ccc(cc4)C(F)(F)F
FormulaC21 H26 F3 N3 O3
Name1-methyl-8-[(oxan-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain8w0s Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8w0s Discovery and Optimization of Selective Brain-Penetrant EBP Inhibitors that Enhance Oligodendrocyte Formation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L35 T39 E80 W101 Y104 N193 W196
Binding residue
(residue number reindexed from 1)		L29 T33 E74 W95 Y98 N187 W190
Annotation score1
Gene Ontology
Molecular Function
GO:0000247 C-8 sterol isomerase activity
GO:0004769 steroid delta-isomerase activity
GO:0005515 protein binding
GO:0016853 isomerase activity
GO:0042802 identical protein binding
GO:0047750 cholestenol delta-isomerase activity
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0008203 cholesterol metabolic process
GO:0016126 sterol biosynthetic process
GO:0030097 hemopoiesis
GO:0033489 cholesterol biosynthetic process via desmosterol
GO:0033490 cholesterol biosynthetic process via lathosterol
GO:0043931 ossification involved in bone maturation
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0031410 cytoplasmic vesicle
GO:0031965 nuclear membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8w0s, PDBe:8w0s, PDBj:8w0s
PDBsum8w0s
PubMed38470227
UniProtQ15125|EBP_HUMAN 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (Gene Name=EBP)

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