Research workbench
Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin
Analyse Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4C02
- Type
- protein
- Length
- 421 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Activin receptor type-1; Peptidyl-prolyl cis-trans isomerase FKBP1B
- EC
- 2.7.10.2, 2.7.11.30, 5.2.1.8
- UniProt
- Q04771, P68106
- Ligands
- TAK
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-1 (EC 2.7.10.2, 2.7.11.30) | protein | 313 | 40% helix, 19% strand | Q04771 |
| B | Peptidyl-prolyl cis-trans isomerase FKBP1B (EC 5.2.1.8) | protein | 108 | 9% helix, 40% strand | P68106 |
Ligands and binding sites
- TAK · 6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
- FLC · Citrate anion · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 315 | 0.66 | 0.81 | 39 | TAK |
| 2 | 59 | 0.65 | 0.94 | 20 | empty |
| 3 | 229 | 0.56 | 0.78 | 36 | EDO |
| 4 | 118 | 0.43 | 0.77 | 23 | FLC, EDO |
| 5 | 68 | 0.38 | 0.79 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 884 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4C02 · Crystal structure of human ACVR1 (ALK2) in complex with FKBP12.6 and dorsomorphin · the same entry in another collection · chain A against A, TM-score 1.00
- P68106 · AlphaFold monomer V2.0 prediction for peptidyl-prolyl cis-trans isomerase FKBP1B (P68106) · a predicted model of the same protein · chain B against A, TM-score 0.98
- 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
- Every structure of UniProt P68106
- Elsewhere: RCSB PDB 4C02 · PDBe 4C02 · UniProt Q04771 · UniProt P68106
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