MolNFT v1 · #172424 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158
7A21 · Activin receptor type I: “Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2158”. X-ray diffraction, 1 ligand (QWQ), 5 pockets (best druggability 0.77). MolNFT v1 #172424 on GenesisL1: 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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