MolNFT v1 · #147908 · protein
Crystal structure of cyclohexanone monooxygenase mutant (F249A, F280A and F435A) from rhodococcus sp. PHI1 bound to NADP+
6ERA: “Crystal structure of cyclohexanone monooxygenase mutant (F249A, F280A and F435A) from rhodococcus sp. PHI1…”. X-ray diffraction, 2 ligands (FAD, NAP), 10 pockets (best druggability 0.83). MolNFT v1 #147908 on GenesisL1: 3D…
- PDB
- 6ERA
- Type
- protein
- Length
- 1,046 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclohexanone monooxygenase
- UniProt
- Q84H73
- Ligands
- FAD, NAP
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclohexanone monooxygenase | protein | 524 | 36% helix, 20% strand | Q84H73 |
| B | Cyclohexanone monooxygenase | protein | 522 | 35% helix, 21% strand | Q84H73 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1102 | 0.83 | 0.84 | 104 | FAD, NAP |
| 2 | 1130 | 0.83 | 0.83 | 108 | FAD, NAP |
| 3 | 79 | 0.54 | 0.85 | 19 | empty |
| 4 | 156 | 0.52 | 0.79 | 21 | empty |
| 5 | 108 | 0.48 | 0.80 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 358 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 cofactor (flavinylation).
Compared structures
- 6ERA · Crystal structure of cyclohexa monooxygenase mutant (F249A, F280A and F435A) from… · 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 Q84H73
- Elsewhere: RCSB PDB 6ERA · PDBe 6ERA · UniProt Q84H73
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