Structure of PDB 6t0f Chain A Binding Site BS02

Receptor Information
>6t0f Chain A (length=431) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMGLNTAIATRVNGTPPPEVPIADIELGSLDFWALDDDVRDGAFATLR
REAPISFWPTIELPGFVTGNGHWALTKYDDVFYASRHPDIFSSYPNITIN
DQTPELAEYFGSMIVLDDPRHQRLRSIVSRAFTPKVVARIEAAVRDRAHR
LVSSMIANNPDRQADLVSELAGPLPLQIICDMMGIPKADHQRIFHWTNVI
LGFGDPDLATDFDEFMQVSADIGAYATALAEDRRVNHHDDLTSSLVEAEV
DGERLSSREIASFFILLVVAGNETTRNAITHGVLALSRYPEQRDRWWSDF
DGLAPTAVEEIVRWASPVVYMRRTLTQDIELRGTKMAAGDKVSLWYCSAN
RDESKFADPWTFDLARNPNPHLGFGGGGAHFCLGANLARREIRVAFDELR
RQMPDVVATEEPARLLSQFIHGIKTLPVTWS
Ligand information
Ligand IDK2B
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyNYOXRYYXRWJDKP-GYKMGIIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
FormulaC27 H44 O
Name(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
ChEMBLCHEMBL63243
DrugBank
ZINCZINC000100060554
PDB chain6t0f 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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PDB6t0f Metabolic Fate of Human Immunoactive Sterols in Mycobacterium tuberculosis.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F63 N93 T95 N97 L103 L198 F212
Binding residue
(residue number reindexed from 1)		F66 N96 T98 N100 L106 L201 F215
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G199 E270 T271 C379 L380 G381
Catalytic site (residue number reindexed from 1) G202 E273 T274 C382 L383 G384
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6t0f, PDBe:6t0f, PDBj:6t0f
PDBsum6t0f
PubMed33359098
UniProtP9WPP3|CP124_MYCTU Methyl-branched lipid omega-hydroxylase (Gene Name=cyp124)

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