MolNFT v1 · #129382 · protein
Inha (T2A mutant) complexed with 2,6-dimethyl-3-(1-(pyrimidin-2-yl) piperidin-4-YL)PYRIDIN-4(1H)-one
5OIR · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Inha (T2A mutant) complexed with 2,6-dimethyl-3-(1-(pyrimidin-2-yl) piperidin-4-YL)PYRIDIN-4(1H)-one”. X-ray diffraction, 4 ligands (ETX, NAD, 9W8), 2 pockets (best druggability 0.79).…
- PDB
- 5OIR
- Type
- protein
- Length
- 267 residues
- Chains
- 1
- 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
- ETX, NAD, 9W8, SO4
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 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 | 267 | 47% helix, 16% strand | P9WGR1 |
Ligands and binding sites
- ETX · 2-ethoxyethanol · ligand · 4 copies · chains A
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- 9W8 · 2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 658 | 0.79 | 0.83 | 54 | NAD, 9W8, ETX |
| 2 | 65 | 0.39 | 0.79 | 13 | empty |
Compared structures
- 5OIR · InhA (T2A mutant) complexed with 2,6-Dimethyl-3-(1-(pyrimidin-2-yl)piperidin-4-yl)pyridin… · 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 0.96
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 5OIR · PDBe 5OIR · UniProt P9WGR1
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