Research workbench
Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in complex with NADP+ and epi-testosterone
Analyse Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2IPG
- Type
- protein
- Length
- 638 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.9
- Source
- Mus musculus
- Molecule
- 3(17)alpha-hydroxysteroid dehydrogenase
- EC
- 1.1.1.-, 1.1.1.209
- UniProt
- Q91WR5
- Ligands
- NAP, FFA
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · resolution 1.9 · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3(17)alpha-hydroxysteroid dehydrogenase (EC 1.1.1.-, 1.1.1.209) | protein | 319 | 39% helix, 16% strand | Q91WR5 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- FFA · (10alpha,13alpha,14beta,17alpha)-17-hydroxyandrost-4-en-3-one · ligand · 2 copies · chains A, B
- BME · Beta-mercaptoethanol · additive · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1008 | 0.76 | 0.79 | 71 | empty |
| 2 | 497 | 0.76 | 0.83 | 49 | NAP, FFA |
| 3 | 496 | 0.75 | 0.83 | 53 | NAP, FFA |
| 4 | 120 | 0.54 | 0.82 | 19 | empty |
| 5 | 136 | 0.48 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 446 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2IPG · Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase mutant K31A in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q91WR5 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C21 (Q91WR5) · a predicted model of the same protein · chain A 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 Q91WR5
- Elsewhere: RCSB PDB 2IPG · PDBe 2IPG · UniProt Q91WR5
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