MolNFT v1 · #164703 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149
6T6D · Activin receptor type I: “Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149”. X-ray diffraction, 2 ligands (MM8, SO4), 17 pockets (best druggability 0.74). MolNFT v1 #164703 on GenesisL1: 3D…
- PDB
- 6T6D
- Type
- protein
- Length
- 1,152 residues
- Chains
- 4
- 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
- MM8, SO4
- Pockets
- 17 · best druggability 0.74
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type I (EC 2.7.11.30) | protein | 292 | 39% helix, 21% strand | Q04771 |
| B | Activin receptor type I (EC 2.7.11.30) | protein | 297 | 37% helix, 21% strand | Q04771 |
| C | Activin receptor type I (EC 2.7.11.30) | protein | 278 | 40% helix, 20% strand | Q04771 |
| D | Activin receptor type I (EC 2.7.11.30) | protein | 285 | 39% helix, 21% strand | Q04771 |
Ligands and binding sites
- MM8 · 2-methoxy-4-[4-methyl-5-(4-piperazin-1-ylphenyl) pyridin-3-yl]benzamide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 11 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 732 | 0.74 | 0.79 | 63 | empty |
| 2 | 492 | 0.72 | 0.82 | 37 | empty |
| 3 | 364 | 0.71 | 0.83 | 46 | MM8 |
| 4 | 308 | 0.70 | 0.84 | 32 | MM8 |
| 5 | 57 | 0.68 | 0.96 | 17 | empty |
Interfaces
5 interfaces between chains.
- A–B · 605 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 374 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 145 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 131 Ų buried · 0 hydrogen bonds · protein-protein
- C–D · 118 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6T6D · Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2149 · the same entry in another collection · chain D against D, 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 6T6D · PDBe 6T6D · UniProt Q04771
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.