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Receptor Information

>7rh7 Chain P (length=92) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSSTQDRSQLDPEVERHTGVDVEDVPSAEWGWSHMPIGVMHIGGLLSAAF
LLVMMRGNHVGHVEDWFLIGFAAVIVALVGRNWWLRRRGWIR

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

Software	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

PDB chain

7rh7 Chain P Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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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)	H70 V71 F75 G78 F79
Binding residue (residue number reindexed from 1)	H62 V63 F67 G70 F71
Annotation score	1

Enzyme Commision number

PDB	RCSB:7rh7, PDBe:7rh7, PDBj:7rh7
PDBsum	7rh7
PubMed	34590581
UniProt	A0QVH4

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Structure of PDB 7rh7 Chain P Binding Site BS02