Structure of PDB 1l1e Chain A Binding Site BS01

Receptor Information
>1l1e Chain A (length=272) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDLSDDFFRLFLDPTQTYSCAYFERDDMTLQEAQIAKIDLALGKLNLEPG
MTLLDIGCGWGATMRRAIEKYDVNVVGLTLSENQAGHVQKMFDQMDTPRS
RRVLLEGWEKFDEPVDRIVSIGAFEHFGHQRYHHFFEVTHRTLPADGKML
LHTIVRPTFKEGREKGLTLTHELVHFTKFILAEIFPGGWLPSIPTVHEYA
EKVGFRVTAVQSLQLHYARTLDMWATALEANKDQAIAIQSQTVYDRYMKY
LTGCAKLFRQGYTDVDQFTLEK
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 A Residue 903 [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 E140 H167
Binding residue
(residue number reindexed from 1)		S19 C20 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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