MolNFT v1 · #174172 · protein
Crystal structure of G. sulphuraria ene-reductase gsoye in complex with B-angelica lactone
7BN6 · NADPH2 dehydrogenase-like protein: “Crystal structure of G. sulphuraria ene-reductase gsoye in complex with B-angelica lactone”. X-ray diffraction, 2 ligands (FMN, U5N), 7 pockets (best druggability 0.77). MolNFT v1 #174172 on…
- PDB
- 7BN6
- Type
- protein
- Length
- 760 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADPH2 dehydrogenase-like protein
- UniProt
- M2XAQ9
- Ligands
- FMN, U5N
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADPH2 dehydrogenase-like protein | protein | 379 | 37% helix, 17% strand | M2XAQ9 |
| B | NADPH2 dehydrogenase-like protein | protein | 381 | 38% helix, 16% strand | M2XAQ9 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- U5N · (2~{R})-2-methyl-2~{H}-furan-5-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 330 | 0.77 | 0.87 | 46 | FMN |
| 2 | 331 | 0.76 | 0.87 | 47 | U5N, FMN |
| 3 | 175 | 0.45 | 0.75 | 29 | empty |
| 4 | 77 | 0.36 | 0.76 | 15 | empty |
| 5 | 89 | 0.35 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 378 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7BN6 · Crystal structure of G. sulphuraria ene-reductase GsOYE in complex with b-angelica lactone · 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 M2XAQ9
- Elsewhere: RCSB PDB 7BN6 · PDBe 7BN6 · UniProt M2XAQ9
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