Research workbench
Crystal structure of an enoyl-[acyl-carrier-protein] reductase InhA from Mycobacterium fortuitum bound to NAD and NITD-916
Analyse Crystal structure of an enoyl-[acyl-carrier-protein] reductase InhA from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7U0O
- Type
- protein
- Length
- 536 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 2.05
- Source
- Mycolicibacterium fortuitum
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADH]
- EC
- 1.3.1.9
- UniProt
- A0A0N9XSE6
- Ligands
- NAD, 3KY, NA, CL
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · resolution 2.05 · 1 distinct chain · 46% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 46% helix, 15% strand | A0A0N9XSE6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- 3KY · 6-[(4,4-dimethylcyclohexyl)methyl]-4-hydroxy-3-phenylpyridin-2(1H)-one · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 848 | 0.77 | 0.80 | 60 | NAD, 3KY |
| 2 | 866 | 0.77 | 0.80 | 65 | NAD, 3KY |
| 3 | 226 | 0.48 | 0.74 | 22 | empty |
| 4 | 69 | 0.32 | 0.75 | 18 | empty |
| 5 | 61 | 0.28 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1374 Ų buried · 14 hydrogen bonds · protein-protein
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 A0A0N9XSE6
- Elsewhere: RCSB PDB 7U0O · PDBe 7U0O · UniProt A0A0N9XSE6
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