MolNFT v1 · #157063 · protein
Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 1 complexed with estrone
6MNC · Estradiol 17-beta-dehydrogenase 1: “Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 1 complexed with estrone”. X-ray diffraction, 1 ligand (J3Z), 7 pockets (best druggability 0.78). MolNFT v1 #157063 on…
- PDB
- 6MNC
- Type
- protein
- Length
- 552 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estradiol 17-beta-dehydrogenase 1
- EC
- 1.1.1.62
- UniProt
- P14061
- Ligands
- J3Z
- Pockets
- 7 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) | protein | 276 | 54% helix, 15% strand | P14061 |
Ligands and binding sites
- J3Z · (9beta,13alpha)-3-hydroxyestra-1,3,5(10)-trien-17-one · ligand · chains B
- PEG · Di(hydroxyethyl)ether · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 99 | 0.78 | 0.98 | 22 | PEG |
| 2 | 620 | 0.74 | 0.81 | 56 | J3Z |
| 3 | 684 | 0.74 | 0.80 | 59 | empty |
| 4 | 71 | 0.50 | 0.84 | 15 | empty |
| 5 | 63 | 0.44 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2839 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 6MNC · Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 1 complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- P14061 · AlphaFold monomer V2.0 prediction for 17-beta-hydroxysteroid dehydrogenase type 1 (P14061) · a predicted model of the same protein · 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 P14061
- Elsewhere: RCSB PDB 6MNC · PDBe 6MNC · UniProt P14061
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