MolNFT v1 · #185043 · protein
Burg E232Q mutant (holo) in complex with enol-oxalacetate (15): biosynthesis of cyclopropanol rings in bacterial toxins
7PCT · Ketol-acid reductoisomerase: “Burg E232Q mutant (holo) in complex with enol-oxalacetate (15): biosynthesis of cyclopropanol rings in…”. X-ray diffraction, 3 ligands (NAD, Y3P, MG), 3 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 7PCT
- Type
- protein
- Length
- 681 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
- Q2T3G7
- Ligands
- NAD, Y3P, MG
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 339 | 58% helix, 12% strand | Q2T3G7 |
| B | Ketol-acid reductoisomerase (EC 1.1.1.86) | protein | 342 | 58% helix, 12% strand | Q2T3G7 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
- Y3P · (~{Z})-2-oxidanylbut-2-enedioic acid · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 493 | 0.78 | 0.85 | 57 | Y3P, GOL, NAD, MG |
| 2 | 553 | 0.77 | 0.84 | 61 | NAD, MG, Y3P, GOL |
| 3 | 836 | 0.73 | 0.78 | 55 | empty |
Interfaces
1 interface between chains.
- A–B · 6617 Ų buried · 85 hydrogen bonds · protein-protein
Compared structures
- 7PCT · BurG E232Q mutant (holo) in complex with enol-oxalacetate (15): Biosynthesis of… · the same entry in another collection · chain A 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 Q2T3G7
- Elsewhere: RCSB PDB 7PCT · PDBe 7PCT · UniProt Q2T3G7
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