MolNFT v1 · #102832 · protein
Substrate-binding loop movement with inhibitor PT10 in the tetrameric mycobacterium tuberculosis enoyl-acp reductase inha
4OXY · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Substrate-binding loop movement with inhibitor PT10 in the tetrameric mycobacterium tuberculosis enoyl-acp…”. X-ray diffraction, 2 ligands (NAD, 1TN), 12 pockets (best druggability…
- PDB
- 4OXY
- Type
- protein
- Length
- 1,058 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, 1TN
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 49% helix, 17% strand | P0A5Y6 |
| C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 261 | 46% helix, 18% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 1TN · 5-hexyl-2-(2-nitrophenoxy)phenol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1164 | 0.84 | 0.85 | 60 | empty |
| 2 | 515 | 0.83 | 0.89 | 51 | NAD, 1TN |
| 3 | 602 | 0.82 | 0.87 | 53 | NAD, 1TN |
| 4 | 607 | 0.82 | 0.86 | 61 | NAD, 1TN |
| 5 | 588 | 0.82 | 0.87 | 57 | NAD, 1TN |
Interfaces
6 interfaces between chains.
- A–C · 1560 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 1550 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 1480 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1479 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 556 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4OXY · Substrate-binding loop movement with inhibitor PT10 in the tetrameric Mycobacterium… · 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 4OXY · PDBe 4OXY · UniProt P0A5Y6
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