Structure of PDB 8fjo Chain A Binding Site BS02

Receptor Information
>8fjo Chain A (length=423) Species: 1348799 (Mycobacterium marinum ATCC BAA-535) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLPRVNGTPPPEVPLADIELGSLEFWGRDDDFRDGAFATLRREAPISFW
PPIELAGLTAGKGHWALTKHDDIHFASRHPEIFHSSPNIVIHDQTPELAE
YFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEASVRERAHRLVAAMIEN
HPDGQADLVSELAGPLPLQIICDMMGIPEEDHEQIFHWTNVILGFGDPDL
TTDFDEFLQVSMAIGGYATALADDRRVNHHGDLTTSLVEAEVDGERLSSS
EIAMFFILLVVAGNETTRNAISHGMLALSRYPDERAKWWSDFDGLAATAV
EEIVRWASPVVYMRRTLSQDVDLRGTKMAAGDKVTLWYCSANRDEEKFAD
PWTFDVTRNPNPQVGFGGGGAHFCLGANLARREIRVVFDELRRQMPDVVA
TEEPARLLSQFIHGIKRLPVAWS
Ligand information
Ligand IDY7R
InChIInChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
InChIKeyZGIGZINMAOQWLX-NCZFFCEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)OC\C=C(C)\CC/C=C(C)/CCC=C(C)C
ACDLabs 12.01CC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)C
OpenEye OEToolkits 2.0.7CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
OpenEye OEToolkits 2.0.7CC(=CCCC(=CCCC(=CCOC(=O)C)C)C)C
CACTVS 3.385CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
FormulaC17 H28 O2
Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate;
(2E,6E)-farnesyl acetate
ChEMBLCHEMBL3184169
DrugBank
ZINCZINC000001719908
PDB chain8fjo Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fjo The catalytic activity and structure of the lipid metabolizing CYP124 cytochrome P450 enzyme from Mycobacterium marinum.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		I94 V266 A267 M318
Binding residue
(residue number reindexed from 1)		I89 V261 A262 M313
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8fjo, PDBe:8fjo, PDBj:8fjo
PDBsum8fjo
PubMed36842492
UniProtB2HHT9

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