Research workbench
Crystal structure of rabbit 20ALPHA hyroxysteroid dehydrogenase in ternary complex with NADP and testosterone
Analyse Crystal structure of rabbit 20ALPHA hyroxysteroid dehydrogenase in ternary… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1Q13
- Type
- protein
- Length
- 639 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Prostaglandin-E2 9-reductase
- EC
- 1.1.1.189, 1.1.1.149
- UniProt
- P80508
- Ligands
- NAP, TES, SO4
- Pockets
- 3 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Prostaglandin-E2 9-reductase (EC 1.1.1.189, 1.1.1.149) | protein | 322 | 42% helix, 16% strand | P80508 |
| B | Prostaglandin-E2 9-reductase (EC 1.1.1.189, 1.1.1.149) | protein | 317 | 40% helix, 17% strand | P80508 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- TES · Testosterone · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 704 | 0.76 | 0.81 | 65 | empty |
| 2 | 721 | 0.75 | 0.80 | 67 | NAP, TES |
| 3 | 515 | 0.72 | 0.81 | 45 | NAP |
Interfaces
1 interface between chains.
- A–B · 687 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 1Q13 · Crystal structure of rabbit 20alpha hyroxysteroid dehydrogenase in ternary complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P80508 · AlphaFold monomer V2.0 prediction for prostaglandin-E(2) 9-reductase (P80508) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P80508
- Elsewhere: RCSB PDB 1Q13 · PDBe 1Q13 · UniProt P80508
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