MolNFT v1 · #144385 · protein
Crystal structure of the human vaccinia-related kinase bound to a (S)- 2-phenylaminopteridinone inhibitor
6BRU · SERINE/THREONINE-protein kinase VRK1: “Crystal structure of the human vaccinia-related kinase bound to a (S)- 2-phenylaminopteridinone inhibitor”. X-ray diffraction, 2 ligands (E5M, SO4), 14 pockets (best druggability 0.71). MolNFT…
- PDB
- 6BRU
- Type
- protein
- Length
- 1,249 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase VRK1
- EC
- 2.7.11.1
- UniProt
- Q99986
- Ligands
- E5M, SO4
- Pockets
- 14 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase VRK1 (EC 2.7.11.1) | protein | 322 | 38% helix, 17% strand | Q99986 |
| B | SERINE/THREONINE-protein kinase VRK1 (EC 2.7.11.1) | protein | 301 | 42% helix, 17% strand | Q99986 |
| C | SERINE/THREONINE-protein kinase VRK1 (EC 2.7.11.1) | protein | 315 | 39% helix, 18% strand | Q99986 |
| D | SERINE/THREONINE-protein kinase VRK1 (EC 2.7.11.1) | protein | 311 | 41% helix, 19% strand | Q99986 |
Ligands and binding sites
- E5M · (7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7,8-trimethyl-7,8-dihydropteridin-6(5H)-one · ligand · 2 copies · chains B, D
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 828 | 0.71 | 0.77 | 78 | SO4 |
| 2 | 706 | 0.71 | 0.78 | 65 | SO4 |
| 3 | 56 | 0.55 | 0.89 | 18 | empty |
| 4 | 156 | 0.53 | 0.79 | 25 | E5M |
| 5 | 142 | 0.53 | 0.80 | 28 | empty |
Interfaces
2 interfaces between chains.
- C–D · 184 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 181 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6BRU · Crystal Structure of the Human vaccinia-related kinase bound to a… · the same entry in another collection · chain A against A, TM-score 1.00
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 Q99986
- Elsewhere: RCSB PDB 6BRU · PDBe 6BRU · UniProt Q99986
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