MolNFT v1 · #53858 · protein
Crystal structure of the human MGC45594 gene product in complex with fenoprofen
2X7H · Zinc-binding alcohol dehydrogenase domain-containing…: “Crystal structure of the human MGC45594 gene product in complex with fenoprofen”. X-ray diffraction, 2 ligands (PFN, NAP), 4 pockets (best druggability 0.81). MolNFT v1 #53858…
- PDB
- 2X7H
- Type
- protein
- Length
- 686 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zinc-binding alcohol dehydrogenase domain-containing protein 2
- EC
- 1.-.-.-
- UniProt
- Q8N4Q0
- Ligands
- PFN, NAP
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Zinc-binding alcohol dehydrogenase domain-containing protein 2 (EC 1.-.-.-) | protein | 343 | 33% helix, 27% strand | Q8N4Q0 |
Ligands and binding sites
- PFN · Fenoprofen · ligand · 6 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 909 | 0.81 | 0.83 | 83 | PFN, EDO, NAP |
| 2 | 794 | 0.78 | 0.82 | 75 | NAP, PFN, EDO |
| 3 | 60 | 0.31 | 0.75 | 11 | PFN |
| 4 | 60 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 328 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2X7H · Crystal structure of the human MGC45594 gene product in complex with fenoprofen · the same entry in another collection · chain A against A, TM-score 1.00
- Q8N4Q0 · AlphaFold monomer V2.0 prediction for prostaglandin reductase 3 (Q8N4Q0) · a predicted model of the same protein · 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 Q8N4Q0
- Elsewhere: RCSB PDB 2X7H · PDBe 2X7H · UniProt Q8N4Q0
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