Structure of PDB 7mcj Chain A Binding Site BS01

Receptor Information
>7mcj Chain A (length=276) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFYEQSIYDVSDEFFSLFLDPTMAYTCAYFEREDMTLEEAQNAKFDLALD
KLHLEPGMTLLDIGCGWGGGLQRAIENYDVNVIGITLSRNQFEYSKAKLA
KIPTERSVQVRLQGWDEFTDKVDRIVSIGAFEAFKMERYAAFFERSYDIL
PDDGRMLLHTILTYTQKQMHEMGVKVTMSDVRFMKFIGEEIGQLPAQEDI
FKFAQAADFSVEKVQLLQQHYARTLNIWAANLEANKDRAIALQSEEIYNK
YMHYLTGCEHFFRKGISNVGQFTLTK
Ligand information
Ligand IDFD7
InChIInChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
InChIKeyVHGRQUGTHVVVTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
OpenEye OEToolkits 2.0.6CCc1cccc(c1NC(=O)NC(=N)NCC)CC
OpenEye OEToolkits 2.0.6[H]/N=C(/NCC)\NC(=O)Nc1c(cccc1CC)CC
CACTVS 3.385CCNC(=N)NC(=O)Nc1c(CC)cccc1CC
FormulaC14 H22 N4 O
NameN-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
ChEMBLCHEMBL5082711
DrugBank
ZINC
PDB chain7mcj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7mcj Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with compound 8918
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y32 G136 E139 I168 Y231 L235 W238 Y264 L265 C268
Binding residue
(residue number reindexed from 1)		Y25 G129 E132 I161 Y221 L225 W228 Y254 L255 C258
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7mcj, PDBe:7mcj, PDBj:7mcj
PDBsum7mcj
PubMed
UniProtQ6MX39|UMAA_MYCTU S-adenosylmethionine-dependent methyltransferase UmaA (Gene Name=umaA)

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