Structure of PDB 4nb5 Chain B Binding Site BS01

Receptor Information
>4nb5 Chain B (length=149) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPDIMEFVEQMGGYFESRSLTRLAGRLLGWLLVCDPERQSSEELATALAA
SSGGISTNARMLIQFGFIERLAVAGDRRTYFRLRPNAFAAGERERIRAMA
ELQDLADVGLRALGDAPPQRSRRLREMRDLLAYMENVVSDALGRYSQRT
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 B 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 F79 F81 G105 E108 R109
Binding residue
(residue number reindexed from 1)		R18 F65 F67 G91 E94 R95
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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