MolNFT v1 · #129379 · protein
Inha (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl) methyl)-N-ethyl-1,3,4-thiadiazol-2-amine
5OIO · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Inha (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl) methyl)-N-ethyl-1,3,4-thiadiazol-2-amine”. X-ray diffraction, 2 ligands (9VT, NAD), 6 pockets (best druggability…
- PDB
- 5OIO
- Type
- protein
- Length
- 531 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- P9WGR1
- Ligands
- 9VT, NAD
- Pockets
- 6 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 263 | 46% helix, 16% strand | P9WGR1 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 16% strand | P9WGR1 |
Ligands and binding sites
- 9VT · 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine · ligand · 2 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 530 | 0.81 | 0.87 | 50 | 9VT, NAD |
| 2 | 579 | 0.79 | 0.85 | 43 | 9VT, NAD |
| 3 | 154 | 0.49 | 0.77 | 25 | empty |
| 4 | 74 | 0.38 | 0.78 | 16 | empty |
| 5 | 121 | 0.38 | 0.74 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1492 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 5OIO · InhA (T2A mutant) complexed with 5-((3,5-dimethyl-1H-pyrazol-1-yl)methyl)-N-ethyl-1,3,4-th… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WGR1 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH]… · a predicted model of the same protein · chain A against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P9WGR1
- Elsewhere: RCSB PDB 5OIO · PDBe 5OIO · UniProt P9WGR1
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