Structure of PDB 4nb5 Chain C Binding Site BS01

Receptor Information
>4nb5 Chain C (length=147) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDIMEFVEQMGGYFESRSLTRLAGRLLGWLLVCDPERQSSEELATALAAS
SGGISTNARMLIQFGFIERLAVAGDRRTYFRLRPNAFAAGERERIRAMAE
LQDLADVGLRALGDAPPQRSRRLREMRDLLAYMENVVSDALGRYSQR
Ligand information
Ligand ID2JT
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3
InChIKeyYQEMORVAKMFKLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
ACDLabs 12.01O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC
FormulaC21 H42 O4
Name1,3-dihydroxypropan-2-yl octadecanoate;
2-Stearoylglycerol;
2-Monostearin
ChEMBL
DrugBank
ZINCZINC000032840814
PDB chain4nb5 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nb5 Crystal Structure of the Transcriptional Regulator Rv0678 of Mycobacterium tuberculosis.
Resolution1.641 Å
Binding residue
(original residue number in PDB)		R32 F102 G105 E106
Binding residue
(residue number reindexed from 1)		R17 F87 G90 E91
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4nb5, PDBe:4nb5, PDBj:4nb5
PDBsum4nb5
PubMed24737322
UniProtI6Y8F7|MMPR5_MYCTU HTH-type transcriptional regulator MmpR5 (Gene Name=mmpR5)

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