MolNFT v1 · #38937 · protein
Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in its apo- form
2HE8 · Aldo-keto reductase family 1, member C21: “Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in its apo- form”. X-ray diffraction, 5 pockets (best druggability 0.83). MolNFT v1 #38937 on GenesisL1: 3D structure, binding…
- PDB
- 2HE8
- Type
- protein
- Length
- 635 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1, member C21
- UniProt
- Q9CX32
- Pockets
- 5 · best druggability 0.83
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 C21 | protein | 316 | 41% helix, 16% strand | Q9CX32 |
| B | Aldo-keto reductase family 1, member C21 | protein | 319 | 41% helix, 17% strand | Q9CX32 |
Ligands and binding sites
- ACT · Acetate ion · additive · 4 copies · chains A, B
- BME · Beta-mercaptoethanol · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1033 | 0.83 | 0.84 | 111 | ACT, GOL |
| 2 | 395 | 0.64 | 0.78 | 49 | empty |
| 3 | 138 | 0.44 | 0.77 | 24 | empty |
| 4 | 67 | 0.37 | 0.78 | 17 | empty |
| 5 | 68 | 0.35 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1350 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 covalent, 2 disulfide (additive adduct, disulfide).
Compared structures
- 2HE8 · Crystal structure of 17alpha-hydroxysteroid dehydrogenase in its apo-form · the same entry in another collection · 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 Q9CX32
- Elsewhere: RCSB PDB 2HE8 · PDBe 2HE8 · UniProt Q9CX32
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