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: 26147157 DOI: 10.1021/acs.biochem.5b00284 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (3.409 Å)

Structure validation