Structure of PDB 8a6w Chain E Binding Site BS01

Receptor Information
>8a6w Chain E (length=395) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVIDAE
RQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDKE
ASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDMFL
RWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDLVS
VLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRDQW
DLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKMML
LFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELSLM
TERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG
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 chain8a6w Chain E Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8a6w Towards automated crystallographic structure refinement with phenix.refine.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		M176 G230 F380
Binding residue
(residue number reindexed from 1)		M173 G227 F377
Annotation score5
Enzymatic activity
Enzyme Commision number 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
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8a6w, PDBe:8a6w, PDBj:8a6w
PDBsum8a6w
PubMed
UniProtP9WPL5|CP142_MYCTU Steroid C26-monooxygenase (Gene Name=cyp142)

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