Research workbench
Crystal structure of the ACVR1 (ALK2) kinase in complex with a quinazolinone based ALK2 inhibitor with a 2, 5-dimethyl core.
Analyse Crystal structure of the ACVR1 (ALK2) kinase in complex with a quinazolinone… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6GIP
- Type
- protein
- Length
- 296 residues
- Chains
- 1
- 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
- EUN, SO4
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-1 (EC 2.7.11.30) | protein | 296 | 39% helix, 22% strand | Q04771 |
Ligands and binding sites
- EUN · 2,5-dimethyl-6-quinolin-4-yl-3~{H}-quinazolin-4-one · ligand · chains A
- SO4 · Sulfate ion · ion · 4 copies · chains A
- 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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 379 | 0.67 | 0.81 | 36 | EUN, EDO |
| 2 | 94 | 0.53 | 0.83 | 18 | empty |
| 3 | 77 | 0.36 | 0.76 | 16 | SO4 |
Compared structures
- 6GIP · Crystal structure of the ACVR1 (ALK2) kinase in complex with a Quinazoli based ALK2… · 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 6GIP · PDBe 6GIP · UniProt Q04771
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