Crystal structure of M. tuberculosis InhA in complex with NAD+ and 2-pyrazol-1-ylbenzoic acid. Determined by X-ray diffraction at 1.72 Å resolution. Released 22 Apr 2020.
Explore 6SQD in 3D Show helices and sheets RCSB PDB PDBe
6SQD contains 15 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 | |
| α-helix | 34 | 1 | |
| 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 | 270 | Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) | P9WGR1 (AlphaFold model) |
>6SQD_1 Enoyl-[acyl-carrier-protein] reductase [NADH] (chains A) SMTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAP LLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKG IHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREA GKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVA KTVCALLSDWLPATTGDIIYADGGAHTQLL
| ID | Name | Formula | Copies |
|---|---|---|---|
| LT8 | 2-pyrazol-1-ylbenzoic acid | C10 H8 N2 O2 | 1 |
| NAD | Nicotinamide-adenine-dinucleotide | C21 H27 N7 O14 P2 | 1 |
Fragment-Based Design ofMycobacterium tuberculosisInhA Inhibitors. Sabbah, M., Mendes, V., Vistal, R.G. et al. J Med Chem (2020) 63:4749-4761. DOI 10.1021/acs.jmedchem.0c00007 · 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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