MolNFT v1 · #38948 · protein
Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in complex with NADP(H) in a closed conformation
2HEJ · Aldo-keto reductase family 1, member C21: “Crystal structure of 17ALPHA-hydroxysteroid dehydrogenase in complex with NADP(H) in a closed conformation”. X-ray diffraction, 1 ligand (NDP), 8 pockets (best druggability 0.76). MolNFT v1…
- PDB
- 2HEJ
- Type
- protein
- Length
- 636 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
- Ligands
- NDP
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldo-keto reductase family 1, member C21 | protein | 318 | 39% helix, 17% strand | Q9CX32 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
- BME · Beta-mercaptoethanol · additive · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 2 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 504 | 0.76 | 0.84 | 51 | NDP, EDO, MPD |
| 2 | 518 | 0.75 | 0.83 | 51 | NDP, EDO, MPD |
| 3 | 1174 | 0.74 | 0.77 | 80 | empty |
| 4 | 112 | 0.48 | 0.80 | 19 | EDO |
| 5 | 87 | 0.47 | 0.82 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 453 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2HEJ · Crystal structure of 17alpha-hydroxysteroid dehydrogenase in complex with NADP(H) in a… · 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 2HEJ · PDBe 2HEJ · UniProt Q9CX32
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