Research workbench
Crystal structure of the human MGC45594 gene product in complex with celecoxib.
Analyse Crystal structure of the human MGC45594 gene product in complex with celecoxib. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7ZEJ
- Type
- protein
- Length
- 681 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prostaglandin reductase 3
- EC
- 1.3.1.48
- UniProt
- Q8N4Q0
- Ligands
- NAP, CEL
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prostaglandin reductase 3 (EC 1.3.1.48) | protein | 341 | 33% helix, 27% strand | Q8N4Q0 |
| B | Prostaglandin reductase 3 (EC 1.3.1.48) | protein | 340 | 33% helix, 27% strand | Q8N4Q0 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- CEL · 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 795 | 0.79 | 0.82 | 74 | NAP, CEL |
| 2 | 602 | 0.78 | 0.84 | 56 | NAP, CEL |
| 3 | 302 | 0.62 | 0.79 | 22 | empty |
| 4 | 187 | 0.46 | 0.75 | 22 | empty |
| 5 | 79 | 0.34 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 326 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 7ZEJ · Crystal structure of the human MGC45594 gene product in complex with celecoxib. · 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 7ZEJ · PDBe 7ZEJ · UniProt Q8N4Q0
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