Research workbench
Crystal structures of AKR1C3 binary complex with NADP+
Analyse Crystal structures of AKR1C3 binary complex with NADP+ in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7C7F
- Type
- protein
- Length
- 638 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldo-keto reductase family 1 member C3 (EC 1.3.1.20) | protein | 319 | 40% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 630 | 0.79 | 0.84 | 57 | NAP, ACT |
| 2 | 598 | 0.79 | 0.84 | 62 | NAP, ACT |
| 3 | 964 | 0.76 | 0.79 | 76 | empty |
| 4 | 58 | 0.28 | 0.74 | 16 | empty |
| 5 | 56 | 0.28 | 0.74 | 14 | EDO |
Interfaces
1 interface between chains.
- A–B · 760 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7C7F · Crystal structures of AKR1C3 binary complex with NADP+ · the same entry in another collection · chain A against A, TM-score 1.00
- P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P42330
- Elsewhere: RCSB PDB 7C7F · PDBe 7C7F · UniProt P42330
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