Structure of PDB 8fjo Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain8fjo Chain A Residue 501 [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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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)		M110 I111 H118 R122 L264 A267 G268 T271 T272 R320 G370 F371 H377 C379 L380 G381 A385
Binding residue
(residue number reindexed from 1)		M105 I106 H113 R117 L259 A262 G263 T266 T267 R315 G365 F366 H372 C374 L375 G376 A380
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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