Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with 1-CYCLOHEXYL-5-OXO-N-PHENYLPYRROLIDINE-3-CARBOXAMIDE, refined with new ligand restraints. Determined by X-ray diffraction at 1.62 Å resolution. Released 30 Jul 2014.
Explore 4U0J in 3D Show helices and sheets RCSB PDB PDBe
4U0J contains 14 α-helices and 7 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.
| Element | Residues | Length | Sheet |
|---|---|---|---|
| β-strand | 9-13 | 5 | 1 |
| α-helix | 21-31 | 11 | |
| β-strand | 35-40 | 6 | 1 |
| α-helix | 44-51 | 8 | |
| β-strand | 60-62 | 3 | 1 |
| α-helix | 68-82 | 15 | |
| β-strand | 88-93 | 6 | 1 |
| α-helix | 100-102 | 3 | |
| α-helix | 108-110 | 3 | |
| α-helix | 113-120 | 8 | |
| α-helix | 121-125 | 5 | |
| α-helix | 126-134 | 9 | |
| α-helix | 135-137 | 3 | |
| β-strand | 138-148 | 11 | 1 |
| α-helix | 159-180 | 22 | |
| β-strand | 185-191 | 7 | 1 |
| α-helix | 197-203 | 7 | |
| α-helix | 209-225 | 17 | |
| α-helix | 236-246 | 11 | |
| β-strand | 256-260 | 5 | 1 |
| α-helix | 264-266 | 3 |
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|---|---|---|---|---|
| Enoyl-[acyl-carrier-protein] reductase [NADH] | A | protein | 269 | Mycobacterium tuberculosis | P9WGR1 (AlphaFold model) |
>4U0J_1 Enoyl-[acyl-carrier-protein] reductase [NADH] (chains A) MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPL LELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGI HISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAG KYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAK TVCALLSDWLPATTGDIIYADGGAHTQLL
| ID | Name | Formula | Copies |
|---|---|---|---|
| 566 | (3S)-1-cyclohexyl-5-oxo-N-phenylpyrrolidine-3-carboxamide | C17 H22 N2 O2 | 1 |
| NAD | Nicotinamide-adenine-dinucleotide | C21 H27 N7 O14 P2 | 1 |
Pyrrolidine carboxamides as a novel class of inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis. He, X., Alian, A., Stroud, R.M. et al. J Med Chem (2006):6308-6323. DOI 10.1021/JM060715Y · PubMed
Other PDB entries of the same protein (UniProt P9WGR1 (AlphaFold model), which also has an AlphaFold model), best resolution first:
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