MolNFT v1 · #101742 · protein
Crystal structure of NADPH-dependent 3-quinuclidinone reductase from rhodotorula rubra
4O0L: “Crystal structure of NADPH-dependent 3-quinuclidinone reductase from rhodotorula rubra”. X-ray diffraction, 1 ligand (NDP), 11 pockets (best druggability 0.84). MolNFT v1 #101742 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4O0L
- Type
- protein
- Length
- 1,064 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADPH-dependent 3-quinuclidinone reductase
- UniProt
- B9ZZZ6
- Ligands
- NDP
- Pockets
- 11 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | NADPH-dependent 3-quinuclidinone reductase | protein | 266 | 45% helix, 14% strand | B9ZZZ6 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1088 | 0.84 | 0.85 | 82 | empty |
| 2 | 427 | 0.74 | 0.84 | 50 | NDP |
| 3 | 422 | 0.74 | 0.84 | 49 | NDP |
| 4 | 402 | 0.72 | 0.83 | 50 | NDP |
| 5 | 389 | 0.72 | 0.83 | 49 | NDP |
Interfaces
6 interfaces between chains.
- A–C · 2493 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 2473 Ų buried · 28 hydrogen bonds · protein-protein
- C–D · 1763 Ų buried · 35 hydrogen bonds · protein-protein
- A–B · 1740 Ų buried · 30 hydrogen bonds · protein-protein
- A–D · 350 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4O0L · Crystal structure of NADPH-Dependent 3-Quinuclidi Reductase from Rhodotorula Rubra · 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 B9ZZZ6
- Elsewhere: RCSB PDB 4O0L · PDBe 4O0L · UniProt B9ZZZ6
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