Structure of PDB 7rh7 Chain E Binding Site BS05

Receptor Information
>7rh7 Chain E (length=535) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFAKLAAAQGDAIDSRYHPSAAVRRQLNKVFPTHWSFLLGEIALYSFIIL
LLTGVWLTLFFDPSMAHVTYDGVYQPLRGVQMSRAYETALDISFEVRGGL
FVRQVHHWAALMFAASIMVHLARIFFTGAFRRPREANWVIGSLLLILAMF
EGFFGYSLPDDLLSGTGIRAALSGITMGIPVIGTWMHWALFGGDFPGEIL
IPRLYALHILLIPGIILALIGAHLALVWFQKHTQFPGPGRTETNVVGVRV
MPVFAVKSGAFFAMITGVLGLMGGLLTINPIWNLGPYKPSQVSAGSQPDF
YMMWTDGLIRLWPAWEFYPFGHTIPQGVWVAVGMGLVFALLIAYPFIEKK
VTGDDAHHNLLQRPRDVPVRTAIGSMAIALYLLLTFACMNDIIALKFHIS
LNATTWIGRIGMVVLPAIVYFVAYRWAISLQRSDREVLEHGVETGIIKRL
PHGAYVELHQPLGPVDEHGHPIPLEYAGAPLPKRMNKLGSGGAPGTGSFL
FPDPAVEHEALTEAAHASEHKSLTALKEHQDRIHG
Ligand information
Ligand IDHUU
InChIInChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)
InChIKeyOJICYBSWSZGRFB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc2ccc(Cl)cn2c1C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5
OpenEye OEToolkits 2.0.7CCc1c(n2cc(ccc2n1)Cl)C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(cc5)OC(F)(F)F
FormulaC29 H28 Cl F3 N4 O2
Name6-chloranyl-2-ethyl-N-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;
Telacebec
ChEMBLCHEMBL3298910
DrugBankDB17754
ZINCZINC000169325657
PDB chain7rh7 Chain E Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7rh7 Structure of mycobacterial CIII 2 CIV 2 respiratory supercomplex bound to the tuberculosis drug candidate telacebec (Q203).
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L166 G170 A174 I178 M189 S299 Q300 P301 M305 T308 D309 I312 M337
Binding residue
(residue number reindexed from 1)		L163 G167 A171 I175 M186 S296 Q297 P298 M302 T305 D306 I309 M334
Annotation score1
Enzymatic activity
Enzyme Commision number 7.1.1.8: quinol--cytochrome-c reductase.
Gene Ontology
Molecular Function
GO:0008121 ubiquinol-cytochrome-c reductase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0022904 respiratory electron transport chain
GO:1902600 proton transmembrane transport
Cellular Component
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:7rh7, PDBe:7rh7, PDBj:7rh7
PDBsum7rh7
PubMed34590581
UniProtA0R052

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