MolNFT v1 · #121187 · protein
Crystal structure of AKR1C3 complexed with cape
5HNT · Aldo-keto reductase family 1 member C3: “Crystal structure of AKR1C3 complexed with cape”. X-ray diffraction, 2 ligands (NAP, QAP), 4 pockets (best druggability 0.80). MolNFT v1 #121187 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5HNT
- Type
- protein
- Length
- 618 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.1.1.357, 1.1.1.112, 1.1.1.188, 1.1.1.239, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, QAP
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C3 (EC 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 | 315 | 41% helix, 17% strand | P42330 |
| C | Aldo-keto reductase family 1 member C3 (EC 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 | 303 | 42% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, C
- QAP · 2-phenylethyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate · ligand · 2 copies · chains A, C
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 | 1032 | 0.80 | 0.81 | 101 | NAP, QAP |
| 2 | 544 | 0.77 | 0.84 | 58 | NAP, QAP |
| 3 | 83 | 0.36 | 0.76 | 20 | empty |
| 4 | 54 | 0.26 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–C · 538 Ų buried · 7 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 P42330
- Elsewhere: RCSB PDB 5HNT · PDBe 5HNT · UniProt P42330
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