MolNFT v1 · #93234 · protein
W116L-OYE1 complexed with (R)-carvone
4GWE · NADPH dehydrogenase 1: “W116L-OYE1 complexed with (R)-carvone”. X-ray diffraction, 5 ligands (FMN, 07V, MG), 1 pocket (best druggability 0.80). MolNFT v1 #93234 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4GWE
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADPH dehydrogenase 1
- EC
- 1.6.99.1
- UniProt
- Q02899
- Ligands
- FMN, 07V, MG, NA, CL
- Pockets
- 1 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | NADPH dehydrogenase 1 (EC 1.6.99.1) | protein | 398 | 38% helix, 13% strand | Q02899 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · chains A
- 07V · (5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one · ligand · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · chains A
- 1PE · Pentaethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 340 | 0.80 | 0.89 | 49 | FMN, 07V |
Compared structures
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 Q02899
- Elsewhere: RCSB PDB 4GWE · PDBe 4GWE · UniProt Q02899
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