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Crystal structure of human 17BETA-hsd type 1 in ternary complex with 2-meo-cc-156 and NADP+
Analyse Crystal structure of human 17BETA-hsd type 1 in ternary complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6CGC
- Type
- protein
- Length
- 555 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
- NAP, F0A
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) | protein | 278 | 55% helix, 15% strand | P14061 |
| B | Estradiol 17-beta-dehydrogenase 1 (EC 1.1.1.62) | protein | 277 | 55% helix, 15% strand | P14061 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- F0A · 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide · ligand · 2 copies · 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 | 104 | 0.77 | 0.97 | 23 | empty |
| 2 | 638 | 0.73 | 0.80 | 55 | NAP, F0A |
| 3 | 585 | 0.72 | 0.80 | 57 | NAP, F0A |
| 4 | 67 | 0.49 | 0.85 | 14 | empty |
| 5 | 66 | 0.48 | 0.84 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2749 Ų buried · 38 hydrogen bonds · protein-protein
Compared structures
- 6CGC · Crystal structure of human 17beta-HSD type 1 in ternary complex with 2-MeO-CC-156 and… · 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 6CGC · PDBe 6CGC · UniProt P14061
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