5CPF
Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme
Summary for 5CPF
Entry DOI | 10.2210/pdb5cpf/pdb |
Related | 5COQ 5CP8 |
Descriptor | Enoyl-[acyl-carrier-protein] reductase [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 2-(2-methylphenoxy)-5-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]phenol (3 entities in total) |
Functional Keywords | fatty acid biosynthesis inhibition substrate binding loop conformation free energy calculation, oxidoreductase |
Biological source | Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) |
Total number of polymer chains | 4 |
Total formula weight | 126819.53 |
Authors | Li, H.-J.,Lai, C.-T.,Pan, P.,Yu, W.,Shah, S.,Bommineni, G.R.,Perrone, V.,Garcia-Diaz, M.,Tonge, P.J.,Simmerling, C. (deposition date: 2015-07-21, release date: 2015-08-12, Last modification date: 2023-09-27) |
Primary citation | Lai, C.T.,Li, H.J.,Yu, W.,Shah, S.,Bommineni, G.R.,Perrone, V.,Garcia-Diaz, M.,Tonge, P.J.,Simmerling, C. Rational Modulation of the Induced-Fit Conformational Change for Slow-Onset Inhibition in Mycobacterium tuberculosis InhA. Biochemistry, 54:4683-4691, 2015 Cited by PubMed: 26147157DOI: 10.1021/acs.biochem.5b00284 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (3.409 Å) |
Structure validation
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