Structure of PDB 6t0h Chain A Binding Site BS01

Receptor Information
>6t0h Chain A (length=430) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMGLNTAIATRVNGTPPPEVPIADIELGSLDFWALDDDVRDGAFATLRR
EAPISFWPTIELPGFVAGNGHWALTKYDDVFYASRHPDIFSSYPNITIND
QTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEAAVRDRAHRL
VSSMIANNPDRQADLVSELAGPLPLQIICDMMGIPKADHQRIFHWTNVIL
GFGDPDLATDFDEFMQVSADIGAYATALAEDRRVNHHDDLTSSLVEAEVD
GERLSSREIASFFILLVVAGNETTRNAITHGVLALSRYPEQRDRWWSDFD
GLAPTAVEEIVRWASPVVYMRRTLTQDIELRGTKMAAGDKVSLWYCSANR
DESKFADPWTFDLARNPNPHLGFGGGGAHFCLGANLARREIRVAFDELRR
QMPDVVATEEPARLLSQFIHGIKTLPVTWS
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 chain6t0h 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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PDB6t0h Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
Resolution1.18 Å
Binding residue
(original residue number in PDB)		I111 H118 R122 A267 G268 T271 T272 P314 R320 G370 F371 H377 C379 L380 G381
Binding residue
(residue number reindexed from 1)		I113 H120 R124 A269 G270 T273 T274 P316 R322 G372 F373 H379 C381 L382 G383
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G199 A267 E270 T271 T272 C379 L380 G381 E388 I417
Catalytic site (residue number reindexed from 1) G201 A269 E272 T273 T274 C381 L382 G383 E390 I419
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:6t0h, PDBe:6t0h, PDBj:6t0h
PDBsum6t0h
PubMed33359098
UniProtP9WPP3|CP124_MYCTU Methyl-branched lipid omega-hydroxylase (Gene Name=cyp124)

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