MolNFT v1 · #38775 · protein
Xenobiotic reductase a in complex with coumarin
2H90: “Xenobiotic reductase a in complex with coumarin”. X-ray diffraction, 3 ligands (COU, FMN, SO4), 1 pocket (best druggability 0.70). MolNFT v1 #38775 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2H90
- Type
- protein
- Length
- 359 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Xenobiotic reductase a
- UniProt
- Q88NF7
- Ligands
- COU, FMN, SO4
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Xenobiotic reductase a | protein | 359 | 40% helix, 16% strand | Q88NF7 |
Ligands and binding sites
- COU · Coumarin · ligand · 2 copies · chains A
- FMN · Flavin mononucleotide · ligand · chains A
- SO4 · Sulfate ion · ion · 8 copies · chains A
- BU3 · (R,R)-2,3-butanediol · additive · 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 | 511 | 0.70 | 0.79 | 45 | FMN, COU, BU3 |
Compared structures
- 2H90 · Xenobiotic reductase A in complex with coumarin · 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 Q88NF7
- Elsewhere: RCSB PDB 2H90 · PDBe 2H90 · UniProt Q88NF7
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