MolNFT v1 · #179825 · protein
Crystal structure of staphylococcus aureus ketol-acid reductoisomerase in complex with MG2+, NADPH, and NSC116565
7KH7 · Ketol-acid reductoisomerase (NADP(+)): “Crystal structure of staphylococcus aureus ketol-acid reductoisomerase in complex with MG2+, NADPH, and…”. X-ray diffraction, 4 ligands (WBY, NAP, NDP), 4 pockets (best druggability 0.76).…
- PDB
- 7KH7
- Type
- protein
- Length
- 642 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ketol-acid reductoisomerase (NADP(+))
- EC
- 1.1.1.86
- UniProt
- A0A145BYP4
- Ligands
- WBY, NAP, NDP, MG
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 56% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ketol-acid reductoisomerase (NADP(+)) (EC 1.1.1.86) | protein | 317 | 55% helix, 11% strand | A0A145BYP4 |
| B | Ketol-acid reductoisomerase (NADP(+)) (EC 1.1.1.86) | protein | 325 | 57% helix, 12% strand | A0A145BYP4 |
Ligands and binding sites
- WBY · 6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5, 7(4H,6H)-dione · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A, B
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A, B
- MG · Magnesium ion · metal · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 521 | 0.76 | 0.84 | 57 | NAP, NDP, MG, WBY |
| 2 | 457 | 0.75 | 0.84 | 39 | WBY, MG |
| 3 | 181 | 0.53 | 0.79 | 33 | empty |
| 4 | 103 | 0.40 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 5980 Ų buried · 56 hydrogen bonds · protein-protein
Compared structures
- 7KH7 · Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with… · 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 A0A145BYP4
- Elsewhere: RCSB PDB 7KH7 · PDBe 7KH7 · UniProt A0A145BYP4
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