MolNFT v1 · #108061 · protein
Discovery of pyrimidine isoxazoles inha in complex with compound 15
4UVG · Enoyl-[acyl-carrier-protein] reductase [NADH]: “Discovery of pyrimidine isoxazoles inha in complex with compound 15”. X-ray diffraction, 3 ligands (NAD, A0C, MG), 2 pockets (best druggability 0.78). MolNFT v1 #108061 on GenesisL1…
- PDB
- 4UVG
- Type
- protein
- Length
- 268 residues
- Chains
- 1
- 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, A0C, MG
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl-carrier-protein] reductase [NADH] (EC 1.3.1.9) | protein | 268 | 46% helix, 16% strand | M9TGV3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- A0C · 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide · ligand · chains A
- MG · Magnesium ion · metal · chains A
- 1PE · Pentaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 602 | 0.78 | 0.83 | 45 | NAD, A0C |
| 2 | 91 | 0.40 | 0.77 | 13 | empty |
Compared structures
- 4UVG · Discovery of pyrimidine isoxazoles InhA in complex with compound 15 · 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 4UVG · PDBe 4UVG · UniProt M9TGV3
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