Structure of PDB 1tpy Chain A Binding Site BS03

Receptor Information
>1tpy Chain A (length=285) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDLTPHFEDVQAHYDLSDDFFRLFLDPTQTYSCAHFEREDMTLEEAQIAK
IDLALGKLGLQPGMTLLDIGCGWGATMRRAIAQYDVNVVGLTLSKNQAAH
VQKSFDEMDTPRDRRVLLAGWEQFNEPVDRIVSIGAFEHFGHDRHADFFA
RAHKILPPDGVLLLHTITGLTRQQMVDHGLPLTLWLARFLKFIATEIFPG
GQPPTIEMVEEQSAKTGFTLTRRQSLQPHYARTLDLWAEALQEHKSEAIA
IQSEEVYERYMKYLTGCAKLFRVGYIDVNQFTLAK
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 chain1tpy Chain A Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tpy Structure of the cyclopropane synthase MmaA2 from Mycobacterium tuberculosis
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y16 Y33 G137 I169 F200 G203 P205 Y232 C269
Binding residue
(residue number reindexed from 1)		Y14 Y31 G135 I167 F198 G201 P203 Y230 C267
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.79: cyclopropane-fatty-acyl-phospholipid synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
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:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
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:1tpy, PDBe:1tpy, PDBj:1tpy
PDBsum1tpy
PubMed
UniProtQ79FX6|MMAA2_MYCTU Cyclopropane mycolic acid synthase MmaA2 (Gene Name=mmaA2)

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