MolNFT v1 · #31690 · protein
Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) inhibited by 5-octyl-2-phenoxyphenol
2B37 · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Crystal structure of mycobacterium tuberculosis enoyl reductase (inha) inhibited by 5-octyl-2-phenoxyphenol”. X-ray diffraction, 2 ligands (NAD, 8PS), 18 pockets (best druggability…
- PDB
- 2B37
- Type
- protein
- Length
- 1,521 residues
- Chains
- 6
- 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
- P0A5Y6
- Ligands
- NAD, 8PS
- Pockets
- 18 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 248 | 44% helix, 18% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 245 | 38% helix, 18% strand | P0A5Y6 |
| C, D, E | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 47% helix, 16% strand | P0A5Y6 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 248 | 42% helix, 17% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 6 copies · chains A, B, C, D, E, F
- 8PS · 5-octyl-2-phenoxyphenol · ligand · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1137 | 0.83 | 0.85 | 57 | empty |
| 2 | 1062 | 0.79 | 0.81 | 103 | empty |
| 3 | 580 | 0.76 | 0.82 | 53 | NAD |
| 4 | 893 | 0.74 | 0.78 | 67 | 8PS, NAD |
| 5 | 848 | 0.73 | 0.78 | 68 | 8PS, NAD |
Interfaces
9 interfaces between chains.
- E–F · 1582 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1569 Ų buried · 25 hydrogen bonds · protein-protein
- A–E · 1508 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1494 Ų buried · 17 hydrogen bonds · protein-protein
- B–F · 1491 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 2B37 · Crystal structure of Mycobacterium tuberculosis enoyl reductase (InhA) inhibited by… · the same entry in another collection · chain A against A, TM-score 1.00
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 P0A5Y6
- Elsewhere: RCSB PDB 2B37 · PDBe 2B37 · UniProt P0A5Y6
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