Structure of PDB 1kpg Chain B Binding Site BS03

Receptor Information
>1kpg Chain B (length=284) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELKPHFANVQAHYDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAKI
DLALGKLGLQPGMTLLDVGCGWGATMMRAVEKYDVNVVGLTLSKNQANHV
QQLVANSENLRSKRVLLAGWEQFDEPVDRIVSIGAFEHFGHERYDAFFSL
AHRLLPADGVMLLHTITGLHPKEIHERGLPMSFTFARFLKFIVTEIFPGG
RLPSIPMVQECASANGFTVTRVQSLQPHYAKTLDLWSAALQANKGQAIAL
QSEEVYERYMKYLTGCAEMFRIGYIDVNQFTCQK
Ligand information
Ligand ID16A
InChIInChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1
InChIKeyRLGQACBPNDBWTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04C(CCCC[N+](C)(C)C)CCCCCCCCCCC
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCCCCCCCC[N+](C)(C)C
FormulaC19 H42 N
NameCETYL-TRIMETHYL-AMMONIUM
ChEMBLCHEMBL1183605
DrugBankDB01718
ZINCZINC000006846023
PDB chain1kpg Chain B Residue 2901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1kpg Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y16 Y33 G137 E140 F200 G203 R204 L205 Y232 C269
Binding residue
(residue number reindexed from 1)		Y13 Y30 G134 E137 F197 G200 R201 L202 Y229 C266
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.79: cyclopropane-fatty-acyl-phospholipid synthase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008825 cyclopropane-fatty-acyl-phospholipid synthase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0046500 S-adenosylmethionine metabolic process
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1kpg, PDBe:1kpg, PDBj:1kpg
PDBsum1kpg
PubMed11756461
UniProtP9WPB7|CMAS1_MYCTU Cyclopropane mycolic acid synthase 1 (Gene Name=cmaA1)

[Back to BioLiP]