Research workbench
Inha (T2A mutant) complexed with N-(1-(pyrimidin-2-YL)PIPERIDIN-4-yl) acetamide
Analyse Inha (T2A mutant) complexed with N-(1-(pyrimidin-2-YL)PIPERIDIN-4-yl) acetamide in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5OIN
- Type
- protein
- Length
- 1,069 residues
- Chains
- 4
- 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
- NAD, 9W2
- Pockets
- 13 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 47% helix, 17% strand | P9WGR1 |
| B, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 49% helix, 18% strand | P9WGR1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 9W2 · ~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide · ligand · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.83 | 0.89 | 44 | NAD |
| 2 | 1193 | 0.83 | 0.84 | 54 | empty |
| 3 | 1172 | 0.82 | 0.83 | 109 | 9W2, NAD |
| 4 | 632 | 0.80 | 0.84 | 51 | 9W2, NAD |
| 5 | 661 | 0.78 | 0.83 | 54 | 9W2, NAD |
Interfaces
6 interfaces between chains.
- A–D · 1569 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1567 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1484 Ų buried · 18 hydrogen bonds · protein-protein
- B–D · 1482 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 637 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 5OIN · InhA (T2A mutant) complexed with N-(1-(pyrimidin-2-yl)piperidin-4-yl)acetamide · 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 5OIN · PDBe 5OIN · UniProt P9WGR1
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