Research workbench
AKR1C2 complex with zomepirac
Analyse AKR1C2 complex with zomepirac in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4JQ3
- Type
- protein
- Length
- 634 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
- ZOM, NAP, PO4
- Pockets
- 10 · 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 | 318 | 40% helix, 16% strand | P52895 |
Ligands and binding sites
- ZOM · [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid · ligand · 2 copies · chains A, B
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- TLA · L(+)-tartaric acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 284 | 0.82 | 0.94 | 40 | empty |
| 2 | 442 | 0.77 | 0.85 | 45 | ZOM, NAP |
| 3 | 446 | 0.76 | 0.85 | 46 | ZOM, NAP |
| 4 | 292 | 0.65 | 0.82 | 25 | TLA |
| 5 | 56 | 0.42 | 0.82 | 17 | EDO |
Interfaces
1 interface between chains.
- A–B · 1173 Ų buried · 16 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 4JQ3 · PDBe 4JQ3 · UniProt P52895
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