MolNFT v2 · #213600 · protein
Pseudomoans Aerugiona Wildtype Ketopantoate Reductase ternary complex with NADP+ and alpha-Ketoisocaproic acid
8IXM · 2-dehydropantoate 2-reductase: “Pseudomoans Aerugiona Wildtype Ketopantoate Reductase ternary complex with NADP+ and alpha-Ketoisocaproic acid”. X-ray diffraction at 1.96, 2 ligands (NAP, COI), 4 pockets (best druggability 0.79).…
- PDB
- 8IXM
- Type
- protein
- Length
- 619 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.96
- Source
- Pseudomonas aeruginosa
- Molecule
- 2-dehydropantoate 2-reductase
- UniProt
- A0A8G2Q7Q1
- Ligands
- NAP, COI
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · resolution 1.96 · 2 distinct chains · 49% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-dehydropantoate 2-reductase | protein | 309 | 49% helix, 22% strand | A0A8G2Q7Q1 |
| B | 2-dehydropantoate 2-reductase | protein | 310 | 49% helix, 23% strand | A0A8G2Q7Q1 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- COI · 2-oxo-4-methylpentanoic acid · ligand · 2 copies · chains A, B
- NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A
- GOL · Glycerol · additive · chains A
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 | 389 | 0.79 | 0.88 | 51 | NAP, COI |
| 2 | 564 | 0.78 | 0.84 | 63 | NAP, COI |
| 3 | 529 | 0.63 | 0.75 | 64 | empty |
| 4 | 114 | 0.42 | 0.76 | 19 | NHE |
Interfaces
1 interface between chains.
- A–B · 615 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
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 A0A8G2Q7Q1
- Elsewhere: RCSB PDB 8IXM · PDBe 8IXM · UniProt A0A8G2Q7Q1
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