Structure of PDB 1l1e Chain B Binding Site BS02

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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain1l1e Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		T32 Y33 S34 G72 G74 T94 L95 G122 W123 I136 G137 F142
Binding residue
(residue number reindexed from 1)		T17 Y18 S19 G57 G59 T79 L80 G107 W108 I121 G122 F127
Annotation score5
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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