MolNFT v1 · #170333 · protein
Baeyer-villiger monooxygenase BVMOAFL210 from aspergillus flavus in complex with NADP
6Y48: “Baeyer-villiger monooxygenase BVMOAFL210 from aspergillus flavus in complex with NADP”. X-ray diffraction, 2 ligands (FAD, NAP), 20 pockets (best druggability 0.87). MolNFT v1 #170333 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6Y48
- Type
- protein
- Length
- 2,146 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baeyer-villiger monooxygenase
- UniProt
- B8N5I0
- Ligands
- FAD, NAP
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Baeyer-villiger monooxygenase | protein | 537 | 34% helix, 18% strand | B8N5I0 |
| B | Baeyer-villiger monooxygenase | protein | 538 | 34% helix, 19% strand | B8N5I0 |
| D | Baeyer-villiger monooxygenase | protein | 534 | 33% helix, 18% strand | B8N5I0 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- NAP · Nadp 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
20 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1148 | 0.87 | 0.88 | 105 | FAD, NAP |
| 2 | 1036 | 0.86 | 0.87 | 101 | FAD, NAP |
| 3 | 1196 | 0.86 | 0.87 | 100 | FAD, NAP |
| 4 | 1174 | 0.86 | 0.86 | 100 | FAD, NAP |
| 5 | 1113 | 0.79 | 0.80 | 72 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1460 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1435 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 332 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6Y48 · Baeyer-Villiger monooxygenase BVMOAFL210 from Aspergillus flavus in complex with NADP · 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 B8N5I0
- Elsewhere: RCSB PDB 6Y48 · PDBe 6Y48 · UniProt B8N5I0
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