MolNFT v1 · #97837 · protein
The structure of the slackia exigua kari in complex with NADP
4KQW · Ketol-acid reductoisomerase: “The structure of the slackia exigua kari in complex with NADP”. X-ray diffraction, 2 ligands (NAP, MG), 3 pockets (best druggability 0.74). MolNFT v1 #97837 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4KQW
- Type
- protein
- Length
- 651 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
- NAP, MG
- Pockets
- 3 · best druggability 0.74
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 | 326 | 61% helix, 12% strand | D0WGK0 |
| B | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 325 | 61% helix, 12% strand | D0WGK0 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- TLA · L(+)-tartaric acid · additive · 4 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 | 394 | 0.74 | 0.85 | 52 | TLA, NAP, MG |
| 2 | 384 | 0.72 | 0.84 | 48 | NAP, MG, TLA |
| 3 | 141 | 0.41 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 6267 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4KQW · The structure of the Slackia exigua KARI in complex with NADP · 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 B against A, TM-score 0.98
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 4KQW · PDBe 4KQW · UniProt D0WGK0
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