MolNFT v1 · #19511 · protein
Acetohydroxyacid isomeroreductase complexed with its reaction product dihydroxy-methylvalerate, manganese and ADP-ribose.
1QMG · Acetohydroxy-acid isomeroreductase: “Acetohydroxyacid isomeroreductase complexed with its reaction product dihydroxy-methylvalerate, manganese and…”. X-ray diffraction, 4 ligands (APX, DMV, MN), 20 pockets (best druggability 0.77).…
- PDB
- 1QMG
- Type
- protein
- Length
- 2,049 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetohydroxy-acid isomeroreductase
- EC
- 1.1.1.86
- UniProt
- Q01292
- Ligands
- APX, DMV, MN, SO4
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 57% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetohydroxy-acid isomeroreductase (EC 1.1.1.86) | protein | 514 | 58% helix, 11% strand | Q01292 |
| B | Acetohydroxy-acid isomeroreductase (EC 1.1.1.86) | protein | 510 | 57% helix, 11% strand | Q01292 |
| C | Acetohydroxy-acid isomeroreductase (EC 1.1.1.86) | protein | 512 | 57% helix, 11% strand | Q01292 |
| D | Acetohydroxy-acid isomeroreductase (EC 1.1.1.86) | protein | 513 | 58% helix, 11% strand | Q01292 |
Ligands and binding sites
- APX · 2'-monophosphoadenosine-5'-diphosphoribose · ligand · 4 copies · chains A, B, C, D
- DMV · 2,3-dihydroxy-valerianic acid · ligand · 4 copies · chains A, B, C, D
- MN · Manganese (II) ion · metal · 8 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 701 | 0.77 | 0.82 | 84 | APX, MN, DMV |
| 2 | 124 | 0.77 | 0.96 | 30 | empty |
| 3 | 123 | 0.77 | 0.96 | 32 | empty |
| 4 | 113 | 0.76 | 0.96 | 31 | empty |
| 5 | 123 | 0.76 | 0.95 | 29 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2160 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 2156 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 596 Ų buried · 7 hydrogen bonds · protein-protein
- B–D · 545 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 1QMG · Acetohydroxyacid isomeroreductase complexed with its reaction product… · the same entry in another collection · chain D against D, TM-score 1.00
- Q01292 · AlphaFold monomer V2.0 prediction for ketol-acid reductoisomerase, chloroplastic (Q01292) · a predicted model of the same protein · chain D against A, TM-score 1.00
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 Q01292
- Elsewhere: RCSB PDB 1QMG · PDBe 1QMG · UniProt Q01292
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