MolNFT v1 · #129903 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36.
5OY6 · Activin receptor type-1: “Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36.”. X-ray diffraction, 1 ligand (B4E), 12 pockets (best druggability 0.76). MolNFT v1 #129903 on GenesisL1: 3D structure…
- PDB
- 5OY6
- Type
- protein
- Length
- 1,166 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activin receptor type-1
- EC
- 2.7.11.30
- UniProt
- Q04771
- Ligands
- B4E
- Pockets
- 12 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Activin receptor type-1 (EC 2.7.11.30) | protein | 291 | 38% helix, 22% strand | Q04771 |
| B | Activin receptor type-1 (EC 2.7.11.30) | protein | 292 | 40% helix, 22% strand | Q04771 |
| D | Activin receptor type-1 (EC 2.7.11.30) | protein | 292 | 39% helix, 22% strand | Q04771 |
Ligands and binding sites
- B4E · cyclical inhibitor OD36 · ligand · 4 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 787 | 0.76 | 0.80 | 69 | empty |
| 2 | 804 | 0.73 | 0.78 | 85 | B4E |
| 3 | 460 | 0.72 | 0.82 | 50 | B4E, EDO |
| 4 | 447 | 0.71 | 0.82 | 53 | B4E |
| 5 | 392 | 0.70 | 0.82 | 49 | B4E |
Interfaces
6 interfaces between chains.
- A–C · 385 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 306 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 198 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 190 Ų buried · 1 hydrogen bond · protein-protein
- C–D · 31 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5OY6 · Crystal structure of the ACVR1 (ALK2) kinase in complex with cyclical inhibitor OD36. · the same entry in another collection · chain D against D, TM-score 1.00
- Q04771 · AlphaFold monomer V2.0 prediction for activin receptor type-1 (Q04771) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q04771
- Elsewhere: RCSB PDB 5OY6 · PDBe 5OY6 · UniProt Q04771
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.