MolNFT v1 · #102857 · protein
Competition of the small inhibitor PT91 with large fatty acyl substrate of the mycobacterium tuberculosis enoyl-acp reductase inha by induced substrate-binding loop refolding
4OYR · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Competition of the small inhibitor PT91 with large fatty acyl substrate of the mycobacterium tuberculosis…”. X-ray diffraction, 2 ligands (NAD, 1US), 9 pockets (best druggability…
- PDB
- 4OYR
- Type
- protein
- Length
- 1,053 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, 1US
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 267 | 49% helix, 17% strand | P0A5Y6 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 42% helix, 18% strand | P0A5Y6 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 251 | 39% helix, 17% strand | P0A5Y6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 1US · 2-(2-chloranylphenoxy)-5-hexyl-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
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.84 | 0.89 | 54 | NAD, 1US |
| 2 | 574 | 0.84 | 0.89 | 58 | NAD, 1US |
| 3 | 1139 | 0.83 | 0.84 | 54 | empty |
| 4 | 751 | 0.81 | 0.84 | 77 | NAD, 1US |
| 5 | 596 | 0.76 | 0.82 | 52 | NAD, 1US |
Interfaces
6 interfaces between chains.
- A–C · 1551 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 1546 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1440 Ų buried · 16 hydrogen bonds · protein-protein
- A–D · 1437 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 568 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4OYR · Competition of the small inhibitor PT91 with large fatty acyl substrate of the… · 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 4OYR · PDBe 4OYR · UniProt P0A5Y6
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