MolNFT v1 · #105805 · protein
Epsilon-caprolactone-bound crystal structure of cyclohexanone monooxygenase in the loose conformation
4RG4: “Epsilon-caprolactone-bound crystal structure of cyclohexanone monooxygenase in the loose conformation”. X-ray diffraction, 4 ligands (PTD, FAD, NAP), 3 pockets (best druggability 0.83). MolNFT v1 #105805 on GenesisL1: 3D structure…
- PDB
- 4RG4
- Type
- protein
- Length
- 511 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclohexanone monooxygenase
- EC
- 1.14.13.22
- UniProt
- C0STX7
- Ligands
- PTD, FAD, NAP, ECE
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclohexanone monooxygenase (EC 1.14.13.22) | protein | 511 | 36% helix, 21% strand | C0STX7 |
Ligands and binding sites
- PTD · Pentanedial · ligand · 2 copies · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- ECE · Caprolactone · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 859 | 0.83 | 0.85 | 85 | FAD, NAP, ECE, PTD |
| 2 | 146 | 0.56 | 0.81 | 23 | empty |
| 3 | 99 | 0.38 | 0.76 | 31 | empty |
Modifications
Observed in the structure: 3 covalent (covalent ligand).
Compared structures
- 4RG4 · Epsilon-caprolactone-bound crystal structure of cyclohexa monooxygenase in the Loose… · 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 C0STX7
- Elsewhere: RCSB PDB 4RG4 · PDBe 4RG4 · UniProt C0STX7
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