MolNFT v1 · #165198 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound bi-9564
6TN8 · Activin receptor type I: “Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound bi-9564”. X-ray diffraction, 2 ligands (5U6, SO4), 3 pockets (best druggability 0.70). MolNFT v1 #165198 on GenesisL1: 3D structure…
- PDB
- 6TN8
- Type
- protein
- Length
- 296 residues
- Chains
- 1
- 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
- 5U6, SO4
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type I (EC 2.7.11.30) | protein | 296 | 39% helix, 23% strand | Q04771 |
Ligands and binding sites
- 5U6 · 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- DIO · 1,4-diethylene dioxide · additive · 4 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 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 | 445 | 0.70 | 0.81 | 39 | 5U6 |
| 2 | 110 | 0.52 | 0.82 | 25 | empty |
| 3 | 91 | 0.38 | 0.76 | 15 | SO4 |
Compared structures
- 6TN8 · Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound BI-9564 · 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 0.96
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 6TN8 · PDBe 6TN8 · UniProt Q04771
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