MolNFT v1 · #142703 · protein
Crystal structure of human ALK2 kinase domain with R206H mutation in complex with rk-59638
6ACR · Activin receptor type-1: “Crystal structure of human ALK2 kinase domain with R206H mutation in complex with rk-59638”. X-ray diffraction, 2 ligands (9TO, SO4), 5 pockets (best druggability 0.71). MolNFT v1 #142703 on GenesisL1: 3D…
- PDB
- 6ACR
- Type
- protein
- Length
- 587 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
- 9TO, SO4
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-1 (EC 2.7.11.30) | protein | 294 | 39% helix, 23% strand | Q04771 |
| B | Activin receptor type-1 (EC 2.7.11.30) | protein | 293 | 39% helix, 23% strand | Q04771 |
Ligands and binding sites
- 9TO · N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, 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 | 534 | 0.71 | 0.80 | 52 | 9TO, SO4 |
| 2 | 535 | 0.71 | 0.80 | 46 | 9TO, SO4 |
| 3 | 318 | 0.69 | 0.83 | 46 | empty |
| 4 | 90 | 0.53 | 0.84 | 19 | empty |
| 5 | 116 | 0.52 | 0.81 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 594 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 6ACR · Crystal structure of human ALK2 kinase domain with R206H mutation in complex with RK-59638 · 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 6ACR · PDBe 6ACR · UniProt Q04771
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