Structure of PDB 5d1r Chain B Binding Site BS01

Receptor Information

>5d1r Chain B (length=226) Species: 83331 (Mycobacterium tuberculosis CDC1551)

REQIEAKIVELGRRQLLDHGAAGLSLRAIARNLGMVSSAVYRYVSSRDEL
LTLLLVDAYSDLADTVDRARDDTVADSWSDDVIAIARAVRGWAVTNPARW
ALLYGSPVPGYHAPPDRTAGVATRVVGAFFDAIAAGIATGDIRLTDDVAP
QPMSSDFEKIRQEFGFPGDDRVVTKCFLLWAGVVGAISLEVFGQYGADML
TDPGVVFDAQTRLLVAVLAEHHHHHH

Ligand information

• Ligand ID: 56S
• InChI: InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3
• InChIKey: UJPPXNXOEVDSRW-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385
  OpenEye OEToolkits 1.9.2: CCCCCCCCCCCC(=O)OC(C)C
  ACDLabs 12.01: C(CC(OC(C)C)=O)CCCCCCCCC
• Formula: C15 H30 O2
• Name: propan-2-yl dodecanoate;
  Isopropyl laurate
• ZINC: ZINC000002023796
• PDB chain: 5d1r Chain A Residue 305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5d1r Structural Basis for the Regulation of the MmpL Transporters of Mycobacterium tuberculosis.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): A210 M212
• Binding residue (residue number reindexed from 1): A197 M199
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.84,Kd=14.4uM

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

External links

• PDB: RCSB:5d1r, PDBe:5d1r, PDBj:5d1r
• PDBsum: 5d1r
• PubMed: 26396194
• UniProt: P9WMC9|Y1816_MYCTU HTH-type transcriptional regulator Rv1816 (Gene Name=Rv1816)