MolNFT v1 · #18827 · protein
Crystal structure of rabbit 20ALPHA hyroxysteroid dehydrogenase in ternary complex with NADP and testosterone
1Q13 · Prostaglandin-E2 9-reductase: “Crystal structure of rabbit 20ALPHA hyroxysteroid dehydrogenase in ternary complex with NADP and testosterone”. X-ray diffraction, 3 ligands (NAP, TES, SO4), 3 pockets (best druggability 0.76). MolNFT…
- 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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