MolNFT v1 · #97838 · protein
Mutant slackia exigua kari ddv in complex with NAD and an inhibitor
4KQX · Ketol-acid reductoisomerase: “Mutant slackia exigua kari ddv in complex with NAD and an inhibitor”. X-ray diffraction, 4 ligands (NAD, HIO, HIS), 3 pockets (best druggability 0.76). MolNFT v1 #97838 on GenesisL1: 3D structure…
- PDB
- 4KQX
- Type
- protein
- Length
- 657 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
- D0WGK0
- Ligands
- NAD, HIO, HIS, MG
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 61% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 322 | 62% helix, 13% strand | D0WGK0 |
| B | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 335 | 60% helix, 12% strand | D0WGK0 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- HIO · N-hydroxy-N-isopropyloxamic acid · ligand · 2 copies · chains A, B
- HIS · Histidine · ligand · chains B
- MG · Magnesium ion · metal · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 398 | 0.76 | 0.86 | 52 | NAD, MG, HIO |
| 2 | 385 | 0.76 | 0.86 | 55 | HIO, MG, NAD |
| 3 | 140 | 0.40 | 0.74 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 6152 Ų buried · 70 hydrogen bonds · protein-protein
Compared structures
- 4KQX · Mutant Slackia exigua KARI DDV in complex with NAD and an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- D0WGK0 · AlphaFold monomer V2.0 prediction for ketol-acid reductoisomerase (NADP(+)) (D0WGK0) · 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 D0WGK0
- Elsewhere: RCSB PDB 4KQX · PDBe 4KQX · UniProt D0WGK0
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