Structure of PDB 7rh7 Chain W Binding Site BS01

Receptor Information

>7rh7 Chain W (length=158) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

CSAGQISQTTTQEPAVNGVNAQAGQVSLRNVHLRAPQQTDYVEPGTTVEL
LFVAANDSTESNKLKSITSDVGEVTLTGDSTVPADGVLIVGEPDGQIQAV
ENAEAADAVTAEVELTKPITNGLLYDFTFTFEDGETTVAVPISAGEQPRR
PVPPAGPG

Ligand information

• Ligand ID: 9Y0
• InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
• InChIKey: DVXMEPWDARXHCX-OTMQOFQLSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)CO[P](O)(=O)OCCN
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
  ACDLabs 12.01: NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O
  OpenEye OEToolkits 2.0.6: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
  CACTVS 3.385: CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OCCN
• Formula: C39 H76 N O8 P
• Name: (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
• ZINC: ZINC000032838054
• PDB chain: 7rh7 Chain P Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7rh7 Structure of mycobacterial CIII 2 CIV 2 respiratory supercomplex bound to the tuberculosis drug candidate telacebec (Q203).
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): Q28 I29
• Binding residue (residue number reindexed from 1): Q5 I6
• Annotation score: 1

External links

• PDB: RCSB:7rh7, PDBe:7rh7, PDBj:7rh7
• PDBsum: 7rh7
• PubMed: 34590581
• UniProt: A0R562