Structure of PDB 1kph Chain D Binding Site BS03

Receptor Information
>1kph Chain D (length=285) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DELKPHFANVQAHYDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAK
IDLALGKLGLQPGMTLLDVGCGWGATMMRAVEKYDVNVVGLTLSKNQANH
VQQLVANSENLRSKRVLLAGWEQFDEPVDRIVSIGAFEHFGHERYDAFFS
LAHRLLPADGVMLLHTITGLHPKEIHERGLPMSFTFARFLKFIVTEIFPG
GRLPSIPMVQECASANGFTVTRVQSLQPHYAKTLDLWSAALQANKGQAIA
LQSEEVYERYMKYLTGCAEMFRIGYIDVNQFTCQK
Ligand information
Ligand ID10A
InChIInChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1
InChIKeyJGFDZZLUDWMUQH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
ACDLabs 10.04C(CCCCC[N+](C)(CCCCCCCCCC)C)CCCC
FormulaC22 H48 N
NameDIDECYL-DIMETHYL-AMMONIUM
ChEMBLCHEMBL1182247
DrugBankDB04221
ZINCZINC000014881137
PDB chain1kph Chain D Residue 4901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kph Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y16 Y33 G137 L192 F200 G203 L205 Y232 Y265 C269
Binding residue
(residue number reindexed from 1)		Y14 Y31 G135 L190 F198 G201 L203 Y230 Y263 C267
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kph, PDBe:1kph, PDBj:1kph
PDBsum1kph
PubMed11756461
UniProtP9WPB7|CMAS1_MYCTU Cyclopropane mycolic acid synthase 1 (Gene Name=cmaA1)

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