Structure of PDB 8gdi Chain A Binding Site BS02

Receptor Information
>8gdi 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 ID0GV
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKeyYIKKMWSQVKJCOP-ABXCMAEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
ACDLabs 12.01O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
CACTVS 3.370CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]12C)[C]4(C)CC[CH](O)CC4=CC3=O
CACTVS 3.370CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O
FormulaC27 H44 O2
Name(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one;
7-ketocholesterol
ChEMBLCHEMBL1278177
DrugBank
ZINCZINC000005758789
PDB chain8gdi 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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PDB8gdi The oxidation of cholesterol derivatives by the CYP124 and CYP142 enzymes from Mycobacterium marinum.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		N100 V102 H104 Q106 I204 F219
Binding residue
(residue number reindexed from 1)		N88 V90 H92 Q94 I192 F207
Annotation score3
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8gdi, PDBe:8gdi, PDBj:8gdi
PDBsum8gdi
PubMed37141947
UniProtB2HHT9

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