MolNFT v1 · #117322 · protein
Crystal structure of domain-duplicated synthetic class II ketol-acid reductoisomerase 2IA_KARI-dd
5E4R: “Crystal structure of domain-duplicated synthetic class II ketol-acid reductoisomerase 2IA_KARI-dd”. X-ray diffraction, 3 ligands (NAP, 40E, MG), 3 pockets (best druggability 0.73). MolNFT v1 #117322 on GenesisL1: 3D structure…
- PDB
- 5E4R
- Type
- protein
- Length
- 466 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketol-acid reductoisomerase
- EC
- 1.1.1.86
- UniProt
- E0SRA9
- Ligands
- NAP, 40E, MG
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 68% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 466 | 68% helix, 8% strand | E0SRA9 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 40E · oxo(propan-2-ylamino)acetic acid · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- EDO · 1,2-ethanediol · additive · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 372 | 0.73 | 0.84 | 48 | NAP, MG, 40E, EDO |
| 2 | 59 | 0.35 | 0.78 | 11 | empty |
| 3 | 59 | 0.31 | 0.75 | 13 | empty |
Compared structures
- 5E4R · Crystal structure of domain-duplicated synthetic class II ketol-acid reductoisomerase… · the same entry in another collection · chain A against A, TM-score 1.00
- E0SRA9 · AlphaFold monomer V2.0 prediction for ketol-acid reductoisomerase (NAD(P)(+)) (E0SRA9) · a predicted model of the same protein · chain A against A, TM-score 0.68
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 E0SRA9
- Elsewhere: RCSB PDB 5E4R · PDBe 5E4R · UniProt E0SRA9
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