MolNFT v1 · #65921 · protein
Binary and ternary crystal structures of a novel inhibitor of 17 beta- hsd type 1: a lead compound for breast cancer therapy
3HB5 · Estradiol 17-beta-dehydrogenase 1: “Binary and ternary crystal structures of a novel inhibitor of 17 beta- hsd type 1: a lead compound for breast…”. X-ray diffraction, 2 ligands (NAP, E2B), 2 pockets (best druggability 0.82). MolNFT…
- PDB
- 3HB5
- Type
- protein
- Length
- 284 residues
- Chains
- 1
- 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
- NAP, E2B
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) | protein | 284 | 53% helix, 15% strand | P14061 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X
- E2B · 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide · ligand · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 599 | 0.82 | 0.87 | 65 | NAP, E2B |
| 2 | 65 | 0.26 | 0.71 | 15 | empty |
Compared structures
- 3HB5 · Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead… · the same entry in another collection · chain X against X, 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 X 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 P14061
- Elsewhere: RCSB PDB 3HB5 · PDBe 3HB5 · UniProt P14061
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