MolNFT v1 · #177140 · protein
Crystal structure of a flavin-dependent monooxygenase hada F441V mutant complexed with reduced FAD and 4-nitrophenol
7E8Q · Chlorophenol monooxygenase: “Crystal structure of a flavin-dependent monooxygenase hada F441V mutant complexed with reduced FAD and…”. X-ray diffraction, 2 ligands (NPO, FDA), 20 pockets (best druggability 0.86). MolNFT v1 #177140…
- PDB
- 7E8Q
- Type
- protein
- Length
- 1,922 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chlorophenol monooxygenase
- UniProt
- Q53008
- Ligands
- NPO, FDA
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Chlorophenol monooxygenase | protein | 480 | 51% helix, 15% strand | Q53008 |
| D | Chlorophenol monooxygenase | protein | 482 | 51% helix, 15% strand | Q53008 |
Ligands and binding sites
- NPO · P-nitrophenol · ligand · 6 copies · chains A, B, C, D
- FDA · Dihydroflavine-adenine dinucleotide · 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, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 758 | 0.86 | 0.90 | 105 | FDA, NPO |
| 2 | 277 | 0.86 | 0.96 | 33 | NPO |
| 3 | 268 | 0.85 | 0.96 | 34 | NPO |
| 4 | 536 | 0.84 | 0.89 | 77 | FDA |
| 5 | 521 | 0.83 | 0.89 | 61 | FDA |
Interfaces
6 interfaces between chains.
- C–D · 3515 Ų buried · 45 hydrogen bonds · protein-protein
- A–B · 3476 Ų buried · 44 hydrogen bonds · protein-protein
- B–D · 2669 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 2629 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 36 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7E8Q · Crystal structure of a Flavin-dependent Monooxygenase HadA F441V mutant complexed with… · 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 Q53008
- Elsewhere: RCSB PDB 7E8Q · PDBe 7E8Q · UniProt Q53008
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