Research workbench
Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in binary complex with NADP(H) in an open conformation
Analyse Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in binary complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2HE5
- Type
- protein
- Length
- 1,264 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1, member C21
- UniProt
- Q9CX32
- Ligands
- NDP
- Pockets
- 19 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldo-keto reductase family 1, member C21 | protein | 318 | 40% helix, 17% strand | Q9CX32 |
| C, D | Aldo-keto reductase family 1, member C21 | protein | 314 | 39% helix, 16% strand | Q9CX32 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, D, C
- ACT · Acetate ion · additive · 2 copies · chains A, C, B, D
- BME · Beta-mercaptoethanol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
19 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 869 | 0.82 | 0.84 | 96 | ACT, NDP |
| 2 | 890 | 0.81 | 0.83 | 73 | ACT, NDP |
| 3 | 405 | 0.78 | 0.87 | 37 | NDP |
| 4 | 610 | 0.77 | 0.83 | 52 | NDP |
| 5 | 538 | 0.64 | 0.76 | 60 | empty |
Interfaces
3 interfaces between chains.
- B–D · 1367 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 1327 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 360 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2HE5 · Crystal structure of 17alpha-hydroxysteroid dehydrogenase in binary complex with NADP(H)… · 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 2HE5 · PDBe 2HE5 · UniProt Q9CX32
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