Structure of PDB 7qjl Chain A Binding Site BS02

Receptor Information
>7qjl Chain A (length=397) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEAPDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVID
AERQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKD
KEASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDM
FLRWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDL
VSVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRD
QWDLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKM
MLLFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELS
LMTERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG
Ligand information
Ligand IDDQE
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-13-9-12(3-4-14(13)18-15)11-5-7-17-8-6-11/h3-10,18H,2H2,1H3
InChIKeyHESNUJSXTQZPIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3
CACTVS 3.385CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3
FormulaC16 H14 N2 O2
Nameethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate
ChEMBLCHEMBL1939870
DrugBank
ZINCZINC000082155674
PDB chain7qjl Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qjl Structure Based Discovery of Inhibitors of CYP125 and CYP142 from Mycobacterium tuberculosis.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		L72 L163 L225 L226 I229 G230 F380
Binding residue
(residue number reindexed from 1)		L71 L162 L224 L225 I228 G229 F379
Annotation score1
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:7qjl, PDBe:7qjl, PDBj:7qjl
PDBsum7qjl
PubMed36912255
UniProtP9WPL5|CP142_MYCTU Steroid C26-monooxygenase (Gene Name=cyp142)

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