Structure of PDB 8w0r Chain A Binding Site BS01

Receptor Information
>8w0r 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 IDA1AEU
InChIInChI=1S/C20H25F3N2O2/c1-24-17-3-2-15(20(21,22)23)12-16(17)18(26)19(24)6-8-25(9-7-19)13-14-4-10-27-11-5-14/h2-3,12,14H,4-11,13H2,1H3
InChIKeyCEQWEVQYPPXCIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		CN1c2ccc(cc2C(=O)C13CCN(CC3)CC4CCOCC4)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc2C(=O)C3(CCN(CC3)CC3CCOCC3)N(C)c2cc1
FormulaC20 H25 F3 N2 O2
Name1-methyl-1'-[(oxan-4-yl)methyl]-5-(trifluoromethyl)spiro[indole-2,4'-piperidin]-3(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain8w0r 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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PDB8w0r Discovery and Optimization of Selective Brain-Penetrant EBP Inhibitors that Enhance Oligodendrocyte Formation.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L32 F36 I75 E80 W101 Y104 D162 M192 W196
Binding residue
(residue number reindexed from 1)		L26 F30 I69 E74 W95 Y98 D156 M186 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:8w0r, PDBe:8w0r, PDBj:8w0r
PDBsum8w0r
PubMed38470227
UniProtQ15125|EBP_HUMAN 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (Gene Name=EBP)

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