Research workbench
Crystal structure of a carbonyl reductase from pseudomonas aeruginosa PAO1 in complex with NADP (condition I)
Analyse Crystal structure of a carbonyl reductase from pseudomonas aeruginosa PAO1 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5WQO
- Type
- protein
- Length
- 454 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable dehydrogenase
- UniProt
- Q9HWU9
- Ligands
- NAP, NA
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable dehydrogenase | protein | 234 | 43% helix, 20% strand | Q9HWU9 |
| B | Probable dehydrogenase | protein | 220 | 45% helix, 20% strand | Q9HWU9 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- NA · Sodium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 387 | 0.73 | 0.84 | 41 | NAP, EDO |
| 2 | 385 | 0.63 | 0.78 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 1445 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5WQO · Crystal structure of a carbonyl reductase from Pseudomonas aeruginosa PAO1 in complex… · the same entry in another collection · chain B against B, 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 Q9HWU9
- Elsewhere: RCSB PDB 5WQO · PDBe 5WQO · UniProt Q9HWU9
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