MolNFT v1 · #191001 · protein
Crystal structure of the human MGC45594 gene product in complex with celecoxib.
7ZEJ · Prostaglandin reductase 3: “Crystal structure of the human MGC45594 gene product in complex with celecoxib.”. X-ray diffraction, 2 ligands (NAP, CEL), 7 pockets (best druggability 0.79). MolNFT v1 #191001 on GenesisL1: 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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