MolNFT v1 · #53664 · protein
Crystal structure of the human MGC45594 gene product in complex with raloxifene
2X1H · Zinc-binding alcohol dehydrogenase domain-containing…: “Crystal structure of the human MGC45594 gene product in complex with raloxifene”. X-ray diffraction, 2 ligands (X1H, NAP), 5 pockets (best druggability 0.78). MolNFT v1 #53664…
- PDB
- 2X1H
- Type
- protein
- Length
- 679 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Zinc-binding alcohol dehydrogenase domain-containing protein 2
- UniProt
- Q8N4Q0
- Ligands
- X1H, NAP
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Zinc-binding alcohol dehydrogenase domain-containing protein 2 | protein | 340 | 32% helix, 27% strand | Q8N4Q0 |
| B | Zinc-binding alcohol dehydrogenase domain-containing protein 2 | protein | 339 | 32% helix, 27% strand | Q8N4Q0 |
Ligands and binding sites
- X1H · [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone · ligand · 4 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 572 | 0.78 | 0.84 | 58 | EDO, NAP, X1H |
| 2 | 700 | 0.78 | 0.82 | 71 | NAP, X1H |
| 3 | 670 | 0.73 | 0.79 | 44 | EDO |
| 4 | 50 | 0.32 | 0.77 | 11 | X1H |
| 5 | 53 | 0.30 | 0.75 | 11 | X1H |
Interfaces
1 interface between chains.
- A–B · 419 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 2X1H · Crystal structure of the human MGC45594 gene product in complex with raloxifene · 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 B 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 2X1H · PDBe 2X1H · UniProt Q8N4Q0
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