MolNFT v1 · #171390 · protein
Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118
6Z36 · Activin receptor type I: “Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118”. X-ray diffraction, 3 ligands (Q5Z, SO4, NH4), 5 pockets (best druggability 0.76). MolNFT v1 #171390 on GenesisL1: 3D…
- PDB
- 6Z36
- Type
- protein
- Length
- 579 residues
- Chains
- 2
- 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
- Q5Z, SO4, NH4
- Pockets
- 5 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type I (EC 2.7.11.30) | protein | 286 | 39% helix, 21% strand | Q04771 |
| B | Activin receptor type I (EC 2.7.11.30) | protein | 293 | 38% helix, 23% strand | Q04771 |
Ligands and binding sites
- Q5Z · 4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine · ligand · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
- NH4 · Ammonium ion · ion · chains B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- TAR · D(-)-tartaric acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1090 | 0.76 | 0.78 | 111 | Q5Z, SO4 |
| 2 | 534 | 0.69 | 0.79 | 49 | SO4, TAR, Q5Z |
| 3 | 64 | 0.52 | 0.86 | 16 | empty |
| 4 | 85 | 0.38 | 0.76 | 15 | EDO, SO4 |
| 5 | 55 | 0.35 | 0.78 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 356 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6Z36 · Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2118 · 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 0.95
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 6Z36 · PDBe 6Z36 · UniProt Q04771
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