MolNFT v1 · #83269 · protein
Crystal structure of bombyx mori aldo-keto reductase (AKR2E4) in complex with NADP
3WCZ · Aldo-keto reductase 2E: “Crystal structure of bombyx mori aldo-keto reductase (AKR2E4) in complex with NADP”. X-ray diffraction, 1 ligand (NAP), 2 pockets (best druggability 0.67). MolNFT v1 #83269 on GenesisL1: 3D structure…
- PDB
- 3WCZ
- Type
- protein
- Length
- 307 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase 2E
- UniProt
- H9JTG9
- Ligands
- NAP
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase 2E | protein | 307 | 39% helix, 16% strand | H9JTG9 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
- CIT · Citric acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 378 | 0.67 | 0.80 | 46 | NAP, CIT |
| 2 | 52 | 0.32 | 0.77 | 14 | empty |
Compared structures
- 3WCZ · Crystal structure of Bombyx mori aldo-keto reductase (AKR2E4) in complex with NADP · the same entry in another collection · chain A against A, TM-score 1.00
- H9JTG9 · AlphaFold monomer V2.0 prediction for aldo-keto reductase AKR2E4 (H9JTG9) · a predicted model of the same protein · chain A 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 H9JTG9
- Elsewhere: RCSB PDB 3WCZ · PDBe 3WCZ · UniProt H9JTG9
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