UniProt P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH] (P9WGR1)
Enoyl-[acyl-carrier-protein] reductase [NADH] (UniProt P9WGR1), EC 1.3.1.9: 56 experimental structures and 1 predicted model on GenesisL1, 32 ligands bound, 59 pockets. Binding sites, druggability and experiment against…
- UniProt
- P9WGR1
- Protein
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- Experimental structures
- 56
- Predicted models
- 1
- Ligands
- 32
- Pockets
- 59 · 4 records with a druggable one
Structures
57 records of P9WGR1 in the MolNFT archive: 56 experimental, 1 predicted.
| Entry | Title | Method | Chains | Ligands | Pockets |
|---|---|---|---|---|---|
| 4BGE | Crystal structure of InhA(S94A) mutant in complex with pyridomycin | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4BGE | Crystal structure of INHA(S94A) mutant in complex with pyridomycin | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4BGI | Crystal structure of InhA(S94A) mutant in complex with OH-141 | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4BGI | Crystal structure of INHA(S94A) mutant in complex with oh-141 | x-ray diffraction | A, B, C, D, E, F | — | — |
| 4QXM | Crystal structure of the InhA:GSK_SB713 complex | x-ray diffraction | A, C, E, G | — | — |
| 4QXM | Crystal structure of the INHA:GSK_SB713 complex | x-ray diffraction | A, C, E, G | — | — |
| 4TZK | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed WITH… | x-ray diffraction | A | — | — |
| 4TZK | Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) complexed with… | x-ray diffraction | A | — | — |
| 4TZT | Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) complexed with… | x-ray diffraction | A | — | — |
| 4TZT | Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) complexed with… | x-ray diffraction | A | — | — |
| 4U0J | Crystal structure of Mycobacterium tuberculosis enoyl reductase (INHA) complexed with… | x-ray diffraction | A | — | — |
| 4U0J | Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) complexed with… | x-ray diffraction | A | — | — |
| 4U0K | Crystal structure of Mycobacterium tuberculosis enoyl reductase complexed with… | x-ray diffraction | A | — | — |
| 4U0K | Crystal structure of mycobacterium tuberculosis enoyl reductase complexed with… | x-ray diffraction | A | — | — |
| 5G0S | Inha in complex with a DNA encoded library hit | x-ray diffraction | A, B, C, D | — | — |
| 5G0T | InhA in complex with a DNA encoded library hit | x-ray diffraction | A, B, C, D | NAD, S72 | 13 (best 0.83) |
| 5G0T | Inha in complex with a DNA encoded library hit | x-ray diffraction | A, B, C, D | — | — |
| 5G0U | Inha in complex with a DNA encoded library hit | x-ray diffraction | A, B, C, D | — | — |
| 5G0V | Inha in complex with a DNA encoded library hit | x-ray diffraction | A, B, C, D | — | — |
| 5JFO | Structure of the M.tuberculosis enoyl-reductase InhA in complex with GSK625 | x-ray diffraction | A, B, C, D | NAD, 6KA | 12 (best 0.83) |
| 5JFO | Structure of the M.TUBERCULOSIS enoyl-reductase inha in complex with GSK625 | x-ray diffraction | A, B, C, D | — | — |
| 5MTQ | Crystal structure of M. tuberculosis InhA inhibited by PT511 | x-ray diffraction | A, B, E, G, C, D, F, H | NAD, XT3 | 20 (best 0.85) |
| 5MTQ | Crystal structure of M. tuberculosis inha inhibited by PT511 | x-ray diffraction | A, B, E, G, C, D, F, H | NAD, XT3 | — |
| 5MTR | Crystal structure of M. tuberculosis inha inhibited by PT512 | x-ray diffraction | A, B, E, G, C, D, F, H | NAD, XT0, CL | — |
| 5OIC | Inha (T2A mutant) complexed with (4-((1H-pyrazol-1-YL)METHYL)PHENYL) methanol | x-ray diffraction | A | NAD, 9VQ, ETX | — |
| 5OIF | Inha (T2A mutant) complexed with 1-benzyl-3-methyl-1H-pyrazol-5-amine | x-ray diffraction | A, B | NAD, 9W5 | — |
| 5OIL | Inha (T2A mutant) complexed with 1-cyclohexyl-3-(pyridin-3-ylmethyl) urea | x-ray diffraction | A | NAD, 9VW, ETX | — |
| 5OIM | InhA (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7-tetrahydrobenzo[d]thiazole-6-carboxylate | x-ray diffraction | A | 9VZ, NAD, ETX | — |
| 5OIM | Inha (T2A mutant) complexed with ethyl 2-methyl-4,5,6,7- TETRAHYDROBENZO[D]THIAZOLE-6-carboxylate | x-ray diffraction | A | 9VZ, NAD, ETX | — |
| 5OIN | Inha (T2A mutant) complexed with N-(1-(pyrimidin-2-YL)PIPERIDIN-4-yl) acetamide | x-ray diffraction | A, B, C, D | NAD, 9W2 | — |
| 5OIO | Inha (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)… | x-ray diffraction | A, B | 9VT, NAD | — |
| 5OIP | Inha (T2A mutant) complexed with 1-(pyridin-3-ylmethyl)-3-(1- (pyrimidin-2-YL)PIPERIDIN-4-YL)UREA | x-ray diffraction | A | NAD, 9WE, PO4 | — |
| 5OIQ | Inha (T2A mutant) complexed with 2,6-dimethyl-3-phenylpyridin-4(1H)- one | x-ray diffraction | A, B, C, D | 9WB, NAD | — |
| 5OIR | InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin-4(1H)-one | x-ray diffraction | A | NAD, 9W8, ETX, SO4 | — |
| 5OIR | Inha (T2A mutant) complexed with 2,6-dimethyl-3-(1-(pyrimidin-2-yl) piperidin-4-YL)PYRIDIN-4(1H)-one | x-ray diffraction | A | NAD, 9W8, ETX, SO4 | — |
| 5OIS | Inha (T2A mutant) complexed with 4-((5-amino-3-methyl-1H-pyrazol-1… | x-ray diffraction | B, D, F, H | 9WK, NAD | — |
| 5OIT | InhA (T2A mutant) complexed with 5-((5-Amino-3-methyl-1H-pyrazol-1-yl)methyl)-N-(1-(2-chloro-6-fluor… | x-ray diffraction | B, D, F, H | 9WH, NAD | 14 (best 0.83) |
| 5OIT | Inha (T2A mutant) complexed with 5-((5-amino-3-methyl-1H-pyrazol-1… | x-ray diffraction | B, D, F, H | 9WH, NAD | — |
| 5UGS | Crystal structure of M. tuberculosis inha inhibited by PT501 | x-ray diffraction | A, B, E, G, C, D | NAD, XT5, CL, NA | — |
| 5UGT | Crystal structure of M. tuberculosis inha inhibited by PT504 | x-ray diffraction | A, B, E, G | NAD, XTW | — |
| 5UGU | Crystal structure of M. tuberculosis inha inhibited by PT506 | x-ray diffraction | A | NAD, XTV | — |
| 6EP8 | Inha Y158F mutant in complex with NADH from mycobacterium tuberculosis | x-ray diffraction | A | NA, NAD | — |
| 6GH1 | HLA-E*01:03 in complex with MTB44 | x-ray diffraction | P, Q, R, Z | SO4 | — |
| 6R9W | Crystal structure of inha in complex with ap-124 inhibitor | x-ray diffraction | A, B, C, D, E, F | JVZ, NAD | — |
| 6SQ5 | Crystal structure of M. tuberculosis InhA in complex with NAD+ and… | x-ray diffraction | A | NAD, LRW | — |
| 6SQ5 | Crystal structure of M. tuberculosis inha in complex with NAD+ and 3… | x-ray diffraction | A | NAD, LRW | — |
| 6SQ7 | Crystal structure of M. tuberculosis inha in complex with NAD+ and 2… | x-ray diffraction | A | NAD, 9FN | — |
| 6SQ9 | Crystal structure of M. tuberculosis inha in complex with NAD+ and 3… | x-ray diffraction | A | NAD, BZJ | — |
| 6SQB | Crystal structure of M. tuberculosis inha in complex with NAD+ and 3- (3-CHLOROPHENYL)PROPANOIC acid | x-ray diffraction | A | NAD, LSQ | — |
| 6SQD | Crystal structure of M. tuberculosis inha in complex with NAD+ and 2- pyrazol-1-ylbenzoic acid | x-ray diffraction | A | NAD, LT8 | — |
| 6SQL | Crystal structure of M. tuberculosis inha in complex with NAD+ and N… | x-ray diffraction | A | NAD, LTK | — |
| 6ZKW | Crystal structure of INHA:01 TCR in complex with HLA-E bound to inha (53-61) | x-ray diffraction | C | — | — |
| 6ZKX | Crystal structure of INHA:01 TCR in complex with HLA-E (Y84C) bound to inha (53-61 gcg) | x-ray diffraction | C | — | — |
| 6ZKY | Crystal structure of INHA:01 TCR in complex with HLA-E (S147C) bound to inha (53-61 H3C) | x-ray diffraction | C | — | — |
| 6ZKZ | Crystal structure of INHA:01 TCR in complex with HLA-E (F116C) bound to inha (53-61 H4C) | x-ray diffraction | C | — | — |
| 7E48 | Crystal structure of inha in complex with 3-nitropropanoic acid inhibitor | x-ray diffraction | A, B, C, D | NAD, 3NP | — |
| P9WGR1 | AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] (P9WGR1) | predicted | A | — | — |
Ligands
- NAD · Nicotinamide-adenine-dinucleotide · in 32 records
- ETX · 2-ethoxyethanol · in 6 records
- SO4 · Sulfate ion · in 3 records
- 9VZ · ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate · in 2 records
- 9W8 · 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one · in 2 records
- 9WH · 5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3, 4-thiadiazol-2-amine · in 2 records
- CL · Chloride ion · in 2 records
- LRW · (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid · in 2 records
- NA · Sodium ion · in 2 records
- XT3 · 2-[4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile · in 2 records
- 3NP · 3-nitropropanoic acid · in 1 record
- 6KA · N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine · in 1 record
- 9FN · 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid · in 1 record
- 9VQ · [4-(pyrazol-1-ylmethyl)phenyl]methanol · in 1 record
- 9VT · 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine · in 1 record
- 9VW · 1-cyclohexyl-3-(pyridin-3-ylmethyl)urea · in 1 record
- 9W2 · ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide · in 1 record
- 9W5 · 5-methyl-2-(phenylmethyl)pyrazol-3-amine · in 1 record
- 9WB · 2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one · in 1 record
- 9WE · 1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea · in 1 record
- 9WK · 4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide · in 1 record
- BZJ · 3-hydroxynaphthalene-2-carboxylic acid · in 1 record
- JVZ · (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol · in 1 record
- LSQ · 3-(3-chlorophenyl)propanoic acid · in 1 record
- LT8 · 2-pyrazol-1-ylbenzoic acid · in 1 record
- LTK · ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide · in 1 record
- PO4 · Phosphate ion · in 1 record
- S72 · 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide · in 1 record
- XT0 · 2-[4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-2-oxidanyl-phenoxy]benzenecarbonitrile · in 1 record
- XT5 · 5-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-2-(2-methylphenoxy)phenol · in 1 record
Experiment against prediction
- 6R9W chain F against the predicted model P9WGR1: TM-score 0.99, RMSD 0.61 Å
- 4QXM chain G against the predicted model P9WGR1: TM-score 0.99, RMSD 0.68 Å
- 4QXM chain G against the predicted model P9WGR1: TM-score 0.99, RMSD 0.68 Å
- 5OIQ chain C against the predicted model P9WGR1: TM-score 0.99, RMSD 0.73 Å
- 5G0V chain C against the predicted model P9WGR1: TM-score 0.99, RMSD 0.76 Å
- 5G0U chain C against the predicted model P9WGR1: TM-score 0.99, RMSD 0.77 Å
- 5OIQ chain B against the predicted model P9WGR1: TM-score 0.98, RMSD 0.78 Å
- 5UGT chain B against the predicted model P9WGR1: TM-score 0.98, RMSD 0.83 Å
- 5OIO chain A against the predicted model P9WGR1: TM-score 0.98, RMSD 0.84 Å
- 5G0T chain C against the predicted model P9WGR1: TM-score 0.98, RMSD 0.83 Å
Elsewhere
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