MolNFT v1 · #171776 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound saracatinib (AZD0530)
6ZGC · Activin receptor type I: “Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound saracatinib (AZD0530)”. X-ray diffraction, 3 ligands (H8H, K, PO4), 17 pockets (best druggability 0.79). MolNFT v1 #171776 on…
- PDB
- 6ZGC
- Type
- protein
- Length
- 1,170 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
- H8H, K, PO4
- Pockets
- 17 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type I (EC 2.7.11.30) | protein | 292 | 38% helix, 22% strand | Q04771 |
| B | Activin receptor type I (EC 2.7.11.30) | protein | 291 | 39% helix, 21% strand | Q04771 |
| C | Activin receptor type I (EC 2.7.11.30) | protein | 296 | 38% helix, 21% strand | Q04771 |
| D | Activin receptor type I (EC 2.7.11.30) | protein | 291 | 37% helix, 20% strand | Q04771 |
Ligands and binding sites
- H8H · N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine · ligand · 4 copies · chains A, B, D, C
- K · Potassium ion · metal · 4 copies · chains C
- PO4 · Phosphate ion · ion · 16 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, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1038 | 0.79 | 0.81 | 107 | empty |
| 2 | 412 | 0.71 | 0.82 | 39 | H8H |
| 3 | 636 | 0.70 | 0.78 | 64 | H8H |
| 4 | 367 | 0.69 | 0.82 | 40 | H8H |
| 5 | 345 | 0.67 | 0.81 | 35 | H8H |
Interfaces
6 interfaces between chains.
- A–C · 606 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 361 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 161 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 126 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 43 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 6ZGC · Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound Saracatinib… · 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 B 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 6ZGC · PDBe 6ZGC · UniProt Q04771
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