Structure of PDB 4qek Chain A Binding Site BS01

Receptor Information
>4qek Chain A (length=281) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRPGLPVEYLQVPSASMGRDIKVQFQGGGPHAVYLLDGLRAQDDYNGWDI
NTPAFEEYYQSGLSVIMPVGGQSSFYTDWYQPSQSNGQNYTYKWETFLTR
EMPAWLQANKGVSPTGNAAVGLAMSGGSALILAAYYPQQFPYAASLSGFL
NPSEGWWPTLIGLAMNDSGGYNANSMWGPSSDPAWKRNDPMVQIPRLVAN
NTRIWVYCGNGTPSDLGGDNIPAKFLEGLTLRTNQTFRDTYAADGGRNGV
FNFPPNGTHSWPYWNEQLVAMKADIQHVLNG
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain4qek Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qek Inactivation of the Mycobacterium tuberculosis Antigen 85 Complex by Covalent, Allosteric Inhibitors.
Resolution1.299 Å
Binding residue
(original residue number in PDB)		T100 P104 A105 P115 Q140
Binding residue
(residue number reindexed from 1)		T99 P103 A104 P114 Q139
Annotation score2
Enzymatic activity
Enzyme Commision number 2.3.1.122: trehalose O-mycolyltransferase.
2.3.1.20: diacylglycerol O-acyltransferase.
Gene Ontology
Molecular Function
GO:0004144 diacylglycerol O-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0035375 zymogen binding
GO:0050348 trehalose O-mycolyltransferase activity
Biological Process
GO:0006869 lipid transport
GO:0009247 glycolipid biosynthetic process
GO:0046677 response to antibiotic
GO:0071769 mycolate cell wall layer assembly
Cellular Component
GO:0005576 extracellular region
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qek, PDBe:4qek, PDBj:4qek
PDBsum4qek
PubMed25028518
UniProtP9WQN9|A85C_MYCTU Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Gene Name=fbpC)

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