MolNFT v1 · #81266 · protein
E. COLI ketol-acid reductoisomerase in complex with NADPH and MG2+
3ULK: “E. COLI ketol-acid reductoisomerase in complex with NADPH and MG2+”. X-ray diffraction, 3 ligands (NDP, MG, SO4), 5 pockets (best druggability 0.77). MolNFT v1 #81266 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3ULK
- Type
- protein
- Length
- 978 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketol-acid reductoisomerase
- EC
- 1.1.1.86
- UniProt
- P05793
- Ligands
- NDP, MG, SO4
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 66% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 489 | 66% helix, 8% strand | P05793 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 9 copies · chains A, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 817 | 0.77 | 0.81 | 62 | NDP, MG |
| 2 | 779 | 0.76 | 0.80 | 61 | NDP, MG |
| 3 | 82 | 0.38 | 0.77 | 18 | NDP |
| 4 | 80 | 0.37 | 0.77 | 17 | NDP |
| 5 | 57 | 0.29 | 0.74 | 14 | empty |
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 3ULK · E. coli Ketol-acid reductoisomerase in complex with NADPH and Mg2+ · the same entry in another collection · chain A against A, TM-score 1.00
- P05793 · AlphaFold monomer V2.0 prediction for ketol-acid reductoisomerase (NADP(+)) (P05793) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P05793
- Elsewhere: RCSB PDB 3ULK · PDBe 3ULK · UniProt P05793
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