MolNFT v1 · #138672 · protein
Crystal structure of a carbonyl reductase from pseudomonas aeruginosa PAO1 in complex with NADP (condition II)
5WQP · Probable dehydrogenase: “Crystal structure of a carbonyl reductase from pseudomonas aeruginosa PAO1 in complex with NADP (condition II)”. X-ray diffraction, 4 ligands (NAP, NCA, NA), 2 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 5WQP
- Type
- protein
- Length
- 460 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable dehydrogenase
- UniProt
- Q9HWU9
- Ligands
- NAP, NCA, NA, PO4
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Probable dehydrogenase | protein | 230 | 44% helix, 20% strand | Q9HWU9 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- NCA · Nicotinamide · ligand · chains A
- NA · Sodium ion · metal · chains A
- PO4 · Phosphate ion · ion · chains B
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 | 383 | 0.74 | 0.85 | 42 | NAP, NCA, NA |
| 2 | 362 | 0.62 | 0.78 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 1429 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 5WQP · Crystal structure of a carbonyl reductase from Pseudomonas aeruginosa PAO1 in complex… · 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 Q9HWU9
- Elsewhere: RCSB PDB 5WQP · PDBe 5WQP · UniProt Q9HWU9
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