Structure of PDB 1l1e Chain B Binding Site BS01

Receptor Information
>1l1e Chain B (length=260) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAKIDLALGKLNLEPG
MTLLDIGCGWGATMRRAIEKYDVNVVGLTLSENQAGHVQKMFDQMDTPRS
RRVLLEGWEKFDEPVDRIVSIGAFEHFGHQRYHHFFEVTHRTLPADGKML
LHTIVRPTFKLVHFTKFILAEIFPGGWLPSIPTVHEYAEKVGFRVTAVQS
LQLHYARTLDMWATALEANKDQAIAIQSQTVYDRYMKYLTGCAKLFRQGY
TDVDQFTLEK
Ligand information
Ligand IDCO3
InChIInChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-2
InChIKeyBVKZGUZCCUSVTD-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(=O)([O-])[O-]
ACDLabs 10.04
CACTVS 3.341		[O-]C([O-])=O
FormulaC O3
NameCARBONATE ION
ChEMBL
DrugBankDB14531
ZINC
PDB chain1l1e Chain B Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1l1e Crystal structures of mycolic acid cyclopropane synthases from Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S34 C35 G137 E140 H167
Binding residue
(residue number reindexed from 1)		S19 C20 G122 E125 H152
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:0042783 evasion of host immune response
GO:0046500 S-adenosylmethionine metabolic process
GO:0052167 symbiont-mediated perturbation of host innate immune response
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1l1e, PDBe:1l1e, PDBj:1l1e
PDBsum1l1e
PubMed11756461
UniProtP9WPB3|CMAS3_MYCTU Cyclopropane mycolic acid synthase 3 (Gene Name=pcaA)

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