Research workbench
X-ray structure of yeast flavohemoglobin in complex with econazole
Analyse X-ray structure of yeast flavohemoglobin in complex with econazole in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4G1B
- Type
- protein
- Length
- 1,592 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Flavohemoglobin
- UniProt
- A6ZUP2
- Ligands
- HEM, FAD, ECN
- Pockets
- 20 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Flavohemoglobin | protein | 398 | 45% helix, 19% strand | A6ZUP2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- ECN · 1-[(2S)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole · 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, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1067 | 0.86 | 0.87 | 75 | HEM, FAD, ECN |
| 2 | 1036 | 0.86 | 0.86 | 71 | HEM, FAD, ECN |
| 3 | 1047 | 0.85 | 0.86 | 85 | HEM, FAD, ECN |
| 4 | 1166 | 0.85 | 0.86 | 81 | HEM, FAD, ECN |
| 5 | 439 | 0.69 | 0.80 | 51 | empty |
Interfaces
4 interfaces between chains.
- A–B · 635 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 619 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 596 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 522 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4G1B · X-ray structure of yeast flavohemoglobin in complex with econazole · 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 A6ZUP2
- Elsewhere: RCSB PDB 4G1B · PDBe 4G1B · UniProt A6ZUP2
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