MolNFT v1 · #174818 · protein
Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2J
7C7G · Aldo-keto reductase family 1 member C3: “Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2J”. X-ray diffraction, 2 ligands (NAP, FJR), 4 pockets (best druggability 0.83). MolNFT v1 #174818 on…
- PDB
- 7C7G
- 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 C3
- EC
- 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, FJR
- Pockets
- 4 · best druggability 0.83
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 C3 (EC 1.3.1.20) | protein | 316 | 41% helix, 17% strand | P42330 |
| B | Aldo-keto reductase family 1 member C3 (EC 1.3.1.20) | protein | 318 | 40% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- FJR · 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1176 | 0.83 | 0.84 | 104 | NAP, FJR |
| 2 | 663 | 0.79 | 0.84 | 63 | NAP, FJR |
| 3 | 88 | 0.38 | 0.76 | 24 | empty |
| 4 | 51 | 0.29 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 486 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7C7G · Crystal structures of AKR1C3 ternary complex with NADP+ and the chromene derivative 2j · 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 7C7G · PDBe 7C7G · UniProt P42330
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