MolNFT v1 · #141781 · protein
Crystal structure of ketopantoate reductase from pseudomonas aeruginosa bound to NADP+
5ZIX · Probable 2-dehydropantoate 2-reductase: “Crystal structure of ketopantoate reductase from pseudomonas aeruginosa bound to NADP+”. X-ray diffraction, 1 ligand (NAP), 10 pockets (best druggability 0.76). MolNFT v1 #141781 on…
- PDB
- 5ZIX
- Type
- protein
- Length
- 909 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable 2-dehydropantoate 2-reductase
- EC
- 1.1.1.169
- UniProt
- Q9HW09
- Ligands
- NAP
- Pockets
- 10 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Probable 2-dehydropantoate 2-reductase (EC 1.1.1.169) | protein | 303 | 47% helix, 19% strand | Q9HW09 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 677 | 0.76 | 0.81 | 60 | NAP |
| 2 | 847 | 0.75 | 0.79 | 78 | empty |
| 3 | 440 | 0.69 | 0.81 | 53 | NAP |
| 4 | 110 | 0.52 | 0.82 | 16 | NAP |
| 5 | 183 | 0.52 | 0.78 | 27 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1019 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 535 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 100 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5ZIX · Crystal structure of Ketopantoate reductase from Pseudomonas aeruginosa bound to NADP+ · the same entry in another collection · chain A against A, TM-score 1.00
- Q9HW09 · AlphaFold monomer V2.0 prediction for 2-dehydropantoate 2-reductase (Q9HW09) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q9HW09
- Elsewhere: RCSB PDB 5ZIX · PDBe 5ZIX · UniProt Q9HW09
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