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Xchem group deposition -- crystal structure of human ACVR1 in complex with PK012456B
Analyse Xchem group deposition -- crystal structure of human ACVR1 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5S7A
- Type
- protein
- Length
- 577 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
- LU8, T5V, SO4
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Activin receptor type-1 (EC 2.7.11.30) | protein | 285 | 39% helix, 20% strand | Q04771 |
| B | Activin receptor type-1 (EC 2.7.11.30) | protein | 292 | 38% helix, 23% strand | Q04771 |
Ligands and binding sites
- LU8 · 4-methyl-3-[4-(1-methylpiperidin-4-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)pyridine · ligand · 4 copies · chains A, B
- T5V · pyrimidin-5-amine · ligand · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 671 | 0.70 | 0.77 | 77 | empty |
| 2 | 338 | 0.67 | 0.82 | 34 | LU8 |
| 3 | 338 | 0.67 | 0.81 | 35 | LU8 |
| 4 | 73 | 0.55 | 0.86 | 18 | empty |
| 5 | 52 | 0.34 | 0.78 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 407 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 5S7A · XChem group deposition -- Crystal Structure of human ACVR1 in complex with PK012456b · 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 B 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 5S7A · PDBe 5S7A · UniProt Q04771
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