Structure of PDB 5d1r Chain A Binding Site BS02

Receptor Information
>5d1r Chain A (length=227) Species: 83331 (Mycobacterium tuberculosis CDC1551) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AREQIEAKIVELGRRQLLDHGAAGLSLRAIARNLGMVSSAVYRYVSSRDE
LLTLLLVDAYSDLADTVDRARDDTVADSWSDDVIAIARAVRGWAVTNPAR
WALLYGSPVPGYHAPPDRTAGVATRVVGAFFDAIAAGIATGDIRLTDDVA
PQPMSSDFEKIRQEFGFPGDDRVVTKCFLLWAGVVGAISLEVFGQYGADM
LTDPGVVFDAQTRLLVAVLAEHHHHHH
Ligand information
Ligand ID56S
InChIInChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
InChIKeyUJPPXNXOEVDSRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2
CCCCCCCCCCCC(=O)OC(C)C
ACDLabs 12.01C(CC(OC(C)C)=O)CCCCCCCCC
FormulaC15 H30 O2
Namepropan-2-yl dodecanoate;
Isopropyl laurate
ChEMBL
DrugBank
ZINCZINC000002023796
PDB chain5d1r Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d1r Structural Basis for the Regulation of the MmpL Transporters of Mycobacterium tuberculosis.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
V139 C189 F190
Binding residue
(residue number reindexed from 1)
V127 C177 F178
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.84,Kd=14.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000976 transcription cis-regulatory region binding
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:5d1r, PDBe:5d1r, PDBj:5d1r
PDBsum5d1r
PubMed26396194
UniProtP9WMC9|Y1816_MYCTU HTH-type transcriptional regulator Rv1816 (Gene Name=Rv1816)

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