Structure of PDB 3hem Chain A Binding Site BS01

Receptor Information
>3hem Chain A (length=291) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLKPPVEAVRSHYDKSNEFFKLWLDPSMTYSCAYFERPDMTLEEAQYAKR
KLALDKLNLEPGMTLLDIGCGWGSTMRHAVAEYDVNVIGLTLSENQYAHD
KAMFDEVDSPRRKEVRIQGWEEFDEPVDRIVSLGAFEHFADGAGDAGFER
YDTFFKKFYNLTPDDGRMLLHTITIPDKEEAQELGLTSPMSLLRFIKFIL
TEIFPGGRLPRISQVDYYSSNAGWKVERYHRIGANYVPTLNAWADALQAH
KDEAIALKGQETCDIYMHYLRGCSDLFRDKYTDVCQFTLVK
Ligand information
Ligand IDD22
InChIInChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyLAWOZCWGWDVVSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CCCCCCCCNCCCCCCCC
ACDLabs 10.04N(CCCCCCCC)CCCCCCCC
FormulaC16 H35 N
NameN-octyloctan-1-amine;
Dioctylamine
ChEMBL
DrugBank
ZINCZINC000058632898
PDB chain3hem Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hem Structure of Mycobacterium tuberculosis Mycolic Acid Cyclopropane Synthase CmaA2 in Complex with Dioctylamine
Resolution2.39 Å
Binding residue
(original residue number in PDB)		Y24 Y41 G145 E148 I184 F215 L220 Y247 C284 F288
Binding residue
(residue number reindexed from 1)		Y13 Y30 G134 E137 I173 F204 L209 Y236 C273 F277
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:0001666 response to hypoxia
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0046500 S-adenosylmethionine metabolic process
GO:0052167 symbiont-mediated perturbation of host innate immune response
GO:0071766 Actinobacterium-type cell wall biogenesis
GO:0071768 mycolic acid biosynthetic process
GO:0071769 mycolate cell wall layer assembly
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
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:3hem, PDBe:3hem, PDBj:3hem
PDBsum3hem
PubMed
UniProtP9WPB5|CMAS2_MYCTU Cyclopropane mycolic acid synthase 2 (Gene Name=cmaA2)

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