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Crystal structure of activin receptor type-iia (ACVR2A) kinase domain in complex with dorsomorphin
Analyse Crystal structure of activin receptor type-iia (ACVR2A) kinase domain in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3Q4T
- Type
- protein
- Length
- 613 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activin receptor type-2A
- EC
- 2.7.11.30
- UniProt
- P27037
- Ligands
- TAK, SO4
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-2A (EC 2.7.11.30) | protein | 305 | 38% helix, 23% strand | P27037 |
| B | Activin receptor type-2A (EC 2.7.11.30) | protein | 308 | 39% helix, 22% strand | P27037 |
Ligands and binding sites
- TAK · 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 21 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1043 | 0.86 | 0.87 | 90 | EDO, TAK |
| 2 | 311 | 0.66 | 0.81 | 40 | TAK, SO4, EDO |
| 3 | 103 | 0.57 | 0.85 | 20 | empty |
| 4 | 113 | 0.54 | 0.83 | 22 | empty |
| 5 | 84 | 0.51 | 0.84 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1064 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3Q4T · Crystal structure of Activin receptor type-IIA (ACVR2A) kinase domain in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P27037 · AlphaFold monomer V2.0 prediction for activin receptor type-2A (P27037) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P27037
- Elsewhere: RCSB PDB 3Q4T · PDBe 3Q4T · UniProt P27037
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