MolNFT v1 · #74543 · protein
The crystal structure of flavohemoglobin from R. eutrophus in complex with miconazole
3OZU · Flavohemoprotein: “The crystal structure of flavohemoglobin from R. eutrophus in complex with miconazole”. X-ray diffraction, 4 ligands (HEM, FAD, X89), 3 pockets (best druggability 0.82). MolNFT v1 #74543 on GenesisL1: 3D…
- PDB
- 3OZU
- Type
- protein
- Length
- 403 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavohemoprotein
- EC
- 1.14.12.17
- UniProt
- P39662
- Ligands
- HEM, FAD, X89, PO4
- Pockets
- 3 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Flavohemoprotein (EC 1.14.12.17) | protein | 403 | 44% helix, 19% strand | P39662 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- X89 · 1-[(2R)-2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole · ligand · chains A
- PO4 · Phosphate ion · ion · 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 | 788 | 0.82 | 0.85 | 66 | HEM, X89, PO4 |
| 2 | 158 | 0.58 | 0.82 | 23 | FAD |
| 3 | 184 | 0.46 | 0.75 | 25 | empty |
Compared structures
- 3OZU · The Crystal Structure of flavohemoglobin from R. eutrophus in complex with miconazole · the same entry in another collection · chain A against A, TM-score 1.00
- P39662 · AlphaFold monomer V2.0 prediction for flavohemoprotein (P39662) · a predicted model of the same protein · chain A against A, TM-score 0.77
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 P39662
- Elsewhere: RCSB PDB 3OZU · PDBe 3OZU · UniProt P39662
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