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The crystal structure of the binary complex with NAD of 3-alpha- hydroxysteroid dehydrogenase from comamonas testosteroni, a member of the short chain DEHYDROGENASE/REDUCTASE family
Analyse The crystal structure of the binary complex with NAD of 3-alpha- hydroxysteroid… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1FK8
- Type
- protein
- Length
- 476 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3ALPHA-hydroxysteroid DEHYDROGENASE/CARBONYL reductase
- EC
- 1.1.1.50
- UniProt
- Q9ZFY9
- Ligands
- NAD
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3ALPHA-hydroxysteroid DEHYDROGENASE/CARBONYL reductase (EC 1.1.1.50) | protein | 240 | 47% helix, 15% strand | Q9ZFY9 |
| B | 3ALPHA-hydroxysteroid DEHYDROGENASE/CARBONYL reductase (EC 1.1.1.50) | protein | 236 | 49% helix, 14% strand | Q9ZFY9 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 59 | 0.70 | 0.97 | 29 | empty |
| 2 | 348 | 0.59 | 0.77 | 36 | NAD |
| 3 | 244 | 0.52 | 0.76 | 43 | NAD |
| 4 | 61 | 0.32 | 0.76 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1992 Ų buried · 31 hydrogen bonds · protein-protein
Compared structures
- 1FK8 · The crystal structure of the binary complex with NAD of 3-alpha-hydroxysteroid… · 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 Q9ZFY9
- Elsewhere: RCSB PDB 1FK8 · PDBe 1FK8 · UniProt Q9ZFY9
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