MolNFT v1 · #96783 · protein
AKR1C2 complex with ibuprofen
4JTR · Aldo-keto reductase family 1 member C2: “AKR1C2 complex with ibuprofen”. X-ray diffraction, 4 ligands (NAP, IBP, IZP), 8 pockets (best druggability 0.82). MolNFT v1 #96783 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4JTR
- Type
- protein
- Length
- 633 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C2
- EC
- 1.-.-.-, 1.3.1.20, 1.1.1.213
- UniProt
- P52895
- Ligands
- NAP, IBP, IZP, PO4
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213) | protein | 316 | 40% helix, 17% strand | P52895 |
| B | Aldo-keto reductase family 1 member C2 (EC 1.-.-.-, 1.3.1.20, 1.1.1.213) | protein | 317 | 40% helix, 17% strand | P52895 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- IBP · Ibuprofen · ligand · chains A
- IZP · (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid · ligand · chains B
- PO4 · Phosphate ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- TLA · L(+)-tartaric acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 269 | 0.82 | 0.94 | 33 | empty |
| 2 | 446 | 0.77 | 0.85 | 48 | IBP, NAP |
| 3 | 473 | 0.75 | 0.83 | 56 | IZP, NAP, EDO |
| 4 | 260 | 0.68 | 0.84 | 26 | TLA |
| 5 | 101 | 0.44 | 0.78 | 21 | EDO |
Interfaces
1 interface between chains.
- A–B · 1184 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
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 P52895
- Elsewhere: RCSB PDB 4JTR · PDBe 4JTR · UniProt P52895
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.