Research workbench
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158
Analyse Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7A21
- Type
- protein
- Length
- 592 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activin receptor type I
- EC
- 2.7.11.30
- UniProt
- Q04771
- Ligands
- QWQ
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Activin receptor type I (EC 2.7.11.30) | protein | 296 | 39% helix, 22% strand | Q04771 |
Ligands and binding sites
- QWQ · 4-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine · ligand · 2 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 422 | 0.77 | 0.86 | 58 | empty |
| 2 | 548 | 0.72 | 0.81 | 55 | QWQ, DMS |
| 3 | 435 | 0.68 | 0.80 | 51 | QWQ |
| 4 | 111 | 0.53 | 0.82 | 24 | empty |
| 5 | 101 | 0.51 | 0.82 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 625 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 7A21 · Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158 · the same entry in another collection · chain A against A, TM-score 1.00
- Q04771 · AlphaFold monomer V2.0 prediction for activin receptor type-1 (Q04771) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 7A21 · PDBe 7A21 · UniProt Q04771
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