MolNFT v1 · #144821 · protein
Crystal structure of staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 1
6C5N · Ketol-acid reductoisomerase (NADP(+)): “Crystal structure of staphylococcus aureus ketol-acid reductoisomerase with hydroxyoxamate inhibitor 1”. X-ray diffraction, 4 ligands (NDP, EN4, 81B), 5 pockets (best druggability 0.75).…
- PDB
- 6C5N
- Type
- protein
- Length
- 652 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketol-acid reductoisomerase (NADP(+))
- EC
- 1.1.1.86
- UniProt
- Q2YUF3
- Ligands
- NDP, EN4, 81B, MG
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 57% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ketol-acid reductoisomerase (NADP(+)) (EC 1.1.1.86) | protein | 326 | 57% helix, 12% strand | Q2YUF3 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EN4 · [cyclopentyl(hydroxy)amino](oxo)acetic acid · ligand · 2 copies · chains A, B
- 81B · (cyclopentylamino)(oxo)acetic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- IMD · Imidazole · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 409 | 0.75 | 0.85 | 55 | EN4, 81B, NDP, MG |
| 2 | 462 | 0.73 | 0.83 | 56 | NDP, MG, EN4, 81B |
| 3 | 95 | 0.70 | 0.93 | 19 | empty |
| 4 | 210 | 0.52 | 0.76 | 24 | empty |
| 5 | 50 | 0.36 | 0.80 | 12 | IMD |
Interfaces
1 interface between chains.
- A–B · 6405 Ų buried · 55 hydrogen bonds · protein-protein
Compared structures
- 6C5N · Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q2YUF3 · AlphaFold monomer V2.0 prediction for ketol-acid reductoisomerase (NADP(+)) (Q2YUF3) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q2YUF3
- Elsewhere: RCSB PDB 6C5N · PDBe 6C5N · UniProt Q2YUF3
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.