MolNFT v1 · #102822 · protein
Multiple binding modes of inhibitor PT155 to the mycobacterium tuberculosis enoyl-acp reductase inha within a tetramer
4OXK · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Multiple binding modes of inhibitor PT155 to the mycobacterium tuberculosis enoyl-acp reductase inha within a…”. X-ray diffraction, 3 ligands (NAD, 1S5, 2NV), 14 pockets (best…
- PDB
- 4OXK
- Type
- protein
- Length
- 1,066 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
- P0A5Y6
- Ligands
- NAD, 1S5, 2NV
- Pockets
- 14 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 46% helix, 17% strand | P0A5Y6 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 265 | 47% helix, 18% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 1S5 · 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium · ligand · 4 copies · chains A, B, C, D
- 2NV · 3,6,9,12,15-pentaoxaoctadecan-17-amine · ligand · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.82 | 0.87 | 55 | NAD, 1S5 |
| 2 | 640 | 0.82 | 0.86 | 57 | NAD, 1S5 |
| 3 | 1139 | 0.82 | 0.83 | 53 | empty |
| 4 | 879 | 0.81 | 0.83 | 78 | NAD, 1S5, 2NV |
| 5 | 646 | 0.80 | 0.84 | 55 | NAD, 1S5 |
Interfaces
6 interfaces between chains.
- A–D · 1567 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1554 Ų buried · 21 hydrogen bonds · protein-protein
- B–D · 1469 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1423 Ų buried · 18 hydrogen bonds · protein-protein
- C–D · 660 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4OXK · Multiple binding modes of inhibitor PT155 to the Mycobacterium tuberculosis enoyl-ACP… · 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 4OXK · PDBe 4OXK · UniProt P0A5Y6
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