MolNFT v1 · #158379 · protein
Crystal structure of fungal lipoxygenase from fusarium graminearum. C2 crystal form.
6NS4: “Crystal structure of fungal lipoxygenase from fusarium graminearum. C2 crystal form.”. X-ray diffraction, 1 ligand (FE2), 20 pockets (best druggability 0.83). MolNFT v1 #158379 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6NS4
- Type
- protein
- Length
- 1,355 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lipoxygenase
- EC
- 1.13.11.-
- UniProt
- I1REW2
- Ligands
- FE2
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lipoxygenase (EC 1.13.11.-) | protein | 685 | 51% helix, 8% strand | I1REW2 |
| B | Lipoxygenase (EC 1.13.11.-) | protein | 670 | 51% helix, 9% strand | I1REW2 |
Ligands and binding sites
- FE2 · Fe (II) ion · metal · 2 copies · chains A, B
- ACT · Acetate ion · additive · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A
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 | 180 | 0.83 | 0.98 | 28 | empty |
| 2 | 151 | 0.80 | 0.96 | 26 | ACT |
| 3 | 1114 | 0.77 | 0.79 | 104 | FE2, ACT |
| 4 | 871 | 0.77 | 0.80 | 86 | empty |
| 5 | 576 | 0.76 | 0.83 | 60 | GOL |
Interfaces
1 interface between chains.
- A–B · 4930 Ų buried · 52 hydrogen bonds · protein-protein
Compared structures
- 6NS4 · Crystal structure of fungal lipoxygenase from Fusarium graminearum. C2 crystal form. · 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 I1REW2
- Elsewhere: RCSB PDB 6NS4 · PDBe 6NS4 · UniProt I1REW2
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