MolNFT v1 · #177139 · protein
Crystal structure of a flavin-dependent monooxygenase hada wild type complexed with reduced FAD and 4-nitrophenol
7E8P · Chlorophenol monooxygenase: “Crystal structure of a flavin-dependent monooxygenase hada wild type complexed with reduced FAD and…”. X-ray diffraction, 2 ligands (FDA, NPO), 20 pockets (best druggability 0.83). MolNFT v1 #177139 on…
- PDB
- 7E8P
- Type
- protein
- Length
- 1,924 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chlorophenol monooxygenase
- EC
- 1.14.14.9
- UniProt
- Q53008
- Ligands
- FDA, NPO
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Chlorophenol monooxygenase (EC 1.14.14.9) | protein | 481 | 53% helix, 14% strand | Q53008 |
| B | Chlorophenol monooxygenase (EC 1.14.14.9) | protein | 480 | 49% helix, 15% strand | Q53008 |
| D | Chlorophenol monooxygenase (EC 1.14.14.9) | protein | 482 | 51% helix, 15% strand | Q53008 |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- NPO · P-nitrophenol · ligand · 3 copies · chains A, 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 | 171 | 0.83 | 0.98 | 25 | NPO |
| 2 | 401 | 0.83 | 0.91 | 58 | FDA |
| 3 | 155 | 0.82 | 0.97 | 23 | empty |
| 4 | 486 | 0.81 | 0.88 | 54 | FDA |
| 5 | 298 | 0.79 | 0.90 | 43 | FDA, NPO |
Interfaces
6 interfaces between chains.
- C–D · 3600 Ų buried · 46 hydrogen bonds · protein-protein
- A–B · 3559 Ų buried · 49 hydrogen bonds · protein-protein
- B–D · 2656 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 2632 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 35 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 7E8P · Crystal structure of a Flavin-dependent Monooxygenase HadA wild type 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 7E8P · PDBe 7E8P · UniProt Q53008
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