MolNFT v1 · #142538 · protein
AKR1C3 complexed with new inhibitor with novel scaffold
6A7B · Aldo-keto reductase family 1 member C3: “AKR1C3 complexed with new inhibitor with novel scaffold”. X-ray diffraction, 2 ligands (NAP, 9S0), 6 pockets (best druggability 0.81). MolNFT v1 #142538 on GenesisL1: 3D structure, binding…
- PDB
- 6A7B
- Type
- protein
- Length
- 620 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.-.-.-, 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, 9S0
- Pockets
- 6 · best druggability 0.81
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.-.-.-, 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20) | protein | 318 | 39% helix, 17% strand | P42330 |
| B | Aldo-keto reductase family 1 member C3 (EC 1.-.-.-, 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20) | protein | 302 | 41% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 9S0 · (4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile · ligand · 2 copies · chains A, B
- DMF · Dimethylformamide · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 603 | 0.81 | 0.86 | 55 | NAP, 9S0, DMF |
| 2 | 602 | 0.80 | 0.86 | 53 | NAP, 9S0, DMF |
| 3 | 234 | 0.64 | 0.82 | 31 | empty |
| 4 | 243 | 0.56 | 0.78 | 34 | empty |
| 5 | 103 | 0.41 | 0.77 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 499 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6A7B · AKR1C3 complexed with new inhibitor with novel scaffold · 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 B 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 P42330
- Elsewhere: RCSB PDB 6A7B · PDBe 6A7B · UniProt P42330
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