MolNFT v1 · #177777 · protein
The complex structure of FTMOX1 bond with fumitremorgen B at 1.22 ångström
7ETK · Verruculogen synthase: “The complex structure of FTMOX1 bond with fumitremorgen B at 1.22 ångström”. X-ray diffraction, 3 ligands (AKG, 4Q1, FE2), 6 pockets (best druggability 0.80). MolNFT v1 #177777 on GenesisL1: 3D structure…
- PDB
- 7ETK
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Verruculogen synthase
- EC
- 1.14.11.38
- UniProt
- Q4WAW9
- Ligands
- AKG, 4Q1, FE2
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Verruculogen synthase (EC 1.14.11.38) | protein | 284 | 28% helix, 22% strand | Q4WAW9 |
| B | Verruculogen synthase (EC 1.14.11.38) | protein | 284 | 27% helix, 22% strand | Q4WAW9 |
Ligands and binding sites
- AKG · 2-oxoglutaric acid · ligand · 2 copies · chains A, B
- 4Q1 · fumitremorgen B · ligand · 2 copies · chains A, B
- FE2 · Fe (II) ion · metal · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 108 | 0.80 | 0.99 | 24 | GOL |
| 2 | 417 | 0.77 | 0.86 | 54 | AKG, FE2, 4Q1 |
| 3 | 430 | 0.76 | 0.85 | 49 | AKG, FE2, 4Q1 |
| 4 | 139 | 0.51 | 0.80 | 24 | empty |
| 5 | 155 | 0.46 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 2572 Ų buried · 50 hydrogen bonds · protein-protein
Compared structures
- 7ETK · The complex structure of FtmOx1 bond with fumitremorgen B at 1.22 angstrom · the same entry in another collection · chain A against A, TM-score 1.00
- Q4WAW9 · AlphaFold monomer V2.0 prediction for verruculogen synthase (Q4WAW9) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q4WAW9
- Elsewhere: RCSB PDB 7ETK · PDBe 7ETK · UniProt Q4WAW9
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