MolNFT v1 · #108062 · protein
Discovery of pyrimidine isoxazoles inha in complex with compound 10
4UVH · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Discovery of pyrimidine isoxazoles inha in complex with compound 10”. X-ray diffraction, 2 ligands (NAD, UUD), 13 pockets (best druggability 0.84). MolNFT v1 #108062 on GenesisL1: 3D…
- PDB
- 4UVH
- Type
- protein
- Length
- 1,023 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
- M9TGV3
- Ligands
- NAD, UUD
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 260 | 44% helix, 17% strand | M9TGV3 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 256 | 46% helix, 18% strand | M9TGV3 |
| C | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 249 | 44% helix, 18% strand | M9TGV3 |
| D | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 258 | 43% helix, 17% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- UUD · N-(1,3-benzothiazol-2-yl)acetamide · ligand · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1180 | 0.84 | 0.85 | 54 | empty |
| 2 | 603 | 0.75 | 0.81 | 51 | NAD, UUD, ACT |
| 3 | 555 | 0.73 | 0.81 | 53 | NAD, UUD, ACT |
| 4 | 645 | 0.72 | 0.79 | 54 | NAD, UUD |
| 5 | 484 | 0.71 | 0.80 | 45 | NAD, UUD |
Interfaces
6 interfaces between chains.
- A–C · 1559 Ų buried · 21 hydrogen bonds · protein-protein
- B–D · 1545 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1518 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 1489 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 726 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4UVH · Discovery of pyrimidine isoxazoles InhA in complex with compound 10 · 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 M9TGV3
- Elsewhere: RCSB PDB 4UVH · PDBe 4UVH · UniProt M9TGV3
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