Structure of PDB 6t0l Chain A Binding Site BS01

Receptor Information
>6t0l Chain A (length=422) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IATRVNGTPPPEVPIADIELGSLDFWALDDDVRDGAFATLRREAPISFWP
TIELPGFVTGNGHWALTKYDDVFYASRHPDIFSSYPNITINDQTPELAEY
FGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEAAVRDRAHRLVSSMIANN
PDRQADLVSELAGPLPLQIICDMMGIPKADHQRIFHWTNVILGFGDPDLA
TDFDEFMQVSADIGAYATALAEDRRVNHHDDLTSSLVEAEVDGERLSSRE
IASFFILLVVAGNETTRNAITHGVLALSRYPEQRDRWWSDFDGLAPTAVE
EIVRWASPVVYMRRTLTQDIELRGTKMAAGDKVSLWYCSANRDESKFADP
WTFDLARNPNPHLGFGGGGAHFCLGANLARREIRVAFDELRRQMPDVVAT
EEPARLLSQFIHGIKTLPVTWS
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 chain6t0l 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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PDB6t0l Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		I111 H118 R122 A267 G268 T271 P314 R320 G370 F371 H377 C379 L380 G381 A385
Binding residue
(residue number reindexed from 1)		I105 H112 R116 A261 G262 T265 P308 R314 G364 F365 H371 C373 L374 G375 A379
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G199 E270 T271 C379 L380 G381
Catalytic site (residue number reindexed from 1) G193 E264 T265 C373 L374 G375
Enzyme Commision number 1.14.15.14: methyl-branched lipid omega-hydroxylase.
1.14.15.28: cholest-4-en-3-one 26-monooxygenase [(25R)-3-oxocholest-4-en-26-oate forming].
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:0031073 cholesterol 26-hydroxylase activity
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006707 cholesterol catabolic process
GO:0010430 fatty acid omega-oxidation
GO:0097089 methyl-branched fatty acid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6t0l, PDBe:6t0l, PDBj:6t0l
PDBsum6t0l
PubMed33359098
UniProtP9WPP3|CP124_MYCTU Methyl-branched lipid omega-hydroxylase (Gene Name=cyp124)

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