Structure of PDB 7p5t Chain A Binding Site BS02

Receptor Information
>7p5t Chain A (length=396) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAPDVDLADGNFYASREARAAYRWMRANQPVFRDRNGLAAASTYQAVIDA
ERQPELFSNAGGIRPDQPALPMMIDMDDPAHLLRRKLVNAGFTRKRVKDK
EASIAALCDTLIDAVCERGECDFVRDLAAPLPMAVIGDMLGVRPEQRDMF
LRWSDDLVTFLSSHVSQEDFQITMDAFAAYNDFTRATIAARRADPTDDLV
SVLVSSEVDGERLSDDELVMETLLILIGGDETTRHTLSGGTEQLLRNRDQ
WDLLQRDPSLLPGAIEEMLRWTAPVKNMCRVLTADTEFHGTALCAGEKMM
LLFESANFDEAVFCEPEKFDVQRNPNSHLAFGFGTHFCLGNQLARLELSL
MTERVLRRLPDLRLVADDSVLPLRPANFVSGLESMPVVFTPSPPLG
Ligand information
Ligand ID5YG
InChIInChI=1S/C20H20N2O/c1-23-20-8-4-18(5-9-20)15-22-19-6-2-16(3-7-19)14-17-10-12-21-13-11-17/h2-13,22H,14-15H2,1H3
InChIKeyFVAKBCRCJCQWCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CNc2ccc(Cc3ccncc3)cc2)cc1
OpenEye OEToolkits 2.0.7COc1ccc(cc1)CNc2ccc(cc2)Cc3ccncc3
FormulaC20 H20 N2 O
Name~{N}-[(4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)aniline
ChEMBL
DrugBank
ZINC
PDB chain7p5t Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p5t Structure of CYP142 from Mycobacterium tuberculosis in complex with inhibitor MEK216
Resolution1.3 Å
Binding residue
(original residue number in PDB)		L72 M74 L159 L163 L226 I229 G230 T234 V277 F380
Binding residue
(residue number reindexed from 1)		L70 M72 L157 L161 L224 I227 G228 T232 V275 F378
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:7p5t, PDBe:7p5t, PDBj:7p5t
PDBsum7p5t
PubMed
UniProtP9WPL5|CP142_MYCTU Steroid C26-monooxygenase (Gene Name=cyp142)

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