MolNFT v1 · #150065 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with an quinazolinone based ALK2 inhibitor with a 4-morpholinophenyl solvent accessible group.
6GIN · Activin receptor type-1: “Crystal structure of the ACVR1 (ALK2) kinase in complex with an quinazolinone based ALK2 inhibitor with a…”. X-ray diffraction, 2 ligands (IR2, SO4), 5 pockets (best druggability 0.78). MolNFT v1 #150065 on…
- PDB
- 6GIN
- Type
- protein
- Length
- 592 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
- IR2, SO4
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Activin receptor type-1 (EC 2.7.11.30) | protein | 296 | 38% helix, 21% strand | Q04771 |
Ligands and binding sites
- IR2 · 3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 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 | 511 | 0.78 | 0.85 | 62 | empty |
| 2 | 577 | 0.72 | 0.80 | 49 | IR2, SO4 |
| 3 | 515 | 0.70 | 0.80 | 50 | IR2, SO4 |
| 4 | 77 | 0.56 | 0.86 | 18 | empty |
| 5 | 96 | 0.53 | 0.83 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 621 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6GIN · Crystal structure of the ACVR1 (ALK2) kinase in complex with an Quinazoli based ALK2… · 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 6GIN · PDBe 6GIN · UniProt Q04771
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