MolNFT v1 · #10131 · protein
Crystal structure of human type III 3-alpha-hydroxysteroid DEHYDROGENASE/BILE acid binding protein (AKR1C2) complexed with NADP+ and ursodeoxycholate
1IHI: “Crystal structure of human type III 3-alpha-hydroxysteroid DEHYDROGENASE/BILE acid binding protein (AKR1C2)…”. X-ray diffraction, 2 ligands (NAP, IU5), 12 pockets (best druggability 0.82). MolNFT v1 #10131 on GenesisL1: 3D…
- PDB
- 1IHI
- Type
- protein
- Length
- 640 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-alpha-hydroxysteroid dehydrogenase
- EC
- 1.1.1.52
- UniProt
- P52895
- Ligands
- NAP, IU5
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.52) | protein | 320 | 40% helix, 17% strand | P52895 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- IU5 · Iso-ursodeoxycholic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 244 | 0.82 | 0.95 | 36 | empty |
| 2 | 456 | 0.77 | 0.85 | 44 | NAP, IU5 |
| 3 | 443 | 0.77 | 0.85 | 51 | NAP, IU5 |
| 4 | 199 | 0.65 | 0.85 | 31 | empty |
| 5 | 70 | 0.44 | 0.81 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1264 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 1IHI · Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid… · the same entry in another collection · chain A against A, TM-score 1.00
- P52895 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C2 (P52895) · a predicted model of the same protein · chain B 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 P52895
- Elsewhere: RCSB PDB 1IHI · PDBe 1IHI · UniProt P52895
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.