Research workbench
Crystal structure of the ACVR1 kinase in complex with a 2- aminopyridine inhibitor
Analyse Crystal structure of the ACVR1 kinase in complex with a 2- aminopyridine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3MTF
- Type
- protein
- Length
- 594 residues
- Chains
- 2
- 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
- A3F, PO4
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-1 (EC 2.7.11.30) | protein | 296 | 39% helix, 23% strand | Q04771 |
| B | Activin receptor type-1 (EC 2.7.11.30) | protein | 298 | 38% helix, 23% strand | Q04771 |
Ligands and binding sites
- A3F · 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 8 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 17 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, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 365 | 0.74 | 0.85 | 53 | EDO |
| 2 | 467 | 0.70 | 0.80 | 45 | PO4, A3F |
| 3 | 512 | 0.69 | 0.79 | 49 | PO4, A3F |
| 4 | 141 | 0.56 | 0.82 | 25 | EDO |
| 5 | 104 | 0.54 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 518 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 3MTF · Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor · 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 3MTF · PDBe 3MTF · UniProt Q04771
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