Structure of PDB 4qa8 Chain A Binding Site BS01

Receptor Information
>4qa8 Chain A (length=210) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSPSPEAQQILQDSSKATKGLHSVHVVVTVNNLSTLPFESVDADVTNQPQ
GNGQAVGNAKVRMKPNTPVVATEFLVTNKTMYTKRGGDYVSVGPAEKIYD
PGIILDKDRGLGAVVGQVQNPTIQGRDAIDGLATVKVSGTIDAAVIDPIV
PQLGKGGGRLPITLWIVDTNASTPAPAANLVRMVIDKDQGNVDITLSNWG
APVTIPNPAG
Ligand information
Ligand IDPJZ
InChIInChI=1S/C30H48O4/c1-4-6-8-10-12-14-15-16-18-19-21-23-25-29(31)33-27-28(3)34-30(32)26-24-22-20-17-13-11-9-7-5-2/h6,8,10,12,14-16,18-19,21,28H,4-5,7,9,11,13,17,20,22-27H2,1-3H3/b8-6+,12-10+,15-14+,18-16+,21-19+/t28-/m1/s1
InChIKeyONKSLGBBXPETKB-WGIZECGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC(C)COC(=O)CCC=CC=CC=CC=CC=CCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCC(=O)OC(C)COC(=O)CC/C=C/C=C/C=C/C=C/C=C/CC
CACTVS 3.385CCCCCCCCCCCC(=O)O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC
CACTVS 3.385CCCCCCCCCCCC(=O)O[CH](C)COC(=O)CCC=CC=CC=CC=CC=CCC
ACDLabs 12.01O=C(OC(C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC)CCCCCCCCCCC
FormulaC30 H48 O4
Name(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate
ChEMBL
DrugBank
ZINCZINC000263620847
PDB chain4qa8 Chain A Residue 301 [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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PDB4qa8 Crystal structure and functional implications of LprF from Mycobacterium tuberculosis and M. bovis
Resolution1.1 Å
Binding residue
(original residue number in PDB)		M114 F125 T134 Y150 I155 P202
Binding residue
(residue number reindexed from 1)		M63 F74 T83 Y99 I104 P151
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006869 lipid transport
Cellular Component
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:4qa8, PDBe:4qa8, PDBj:4qa8
PDBsum4qa8
PubMed25286846
UniProtP65315|LPRF_MYCBO Putative diacylated glycolipid transporter LprF (Gene Name=lprF)

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