MolNFT v1 · #162088 · protein
Human CSNK2A2 bound to erb-041
6QY8 · Casein kinase II subunit alpha': “Human CSNK2A2 bound to erb-041”. X-ray diffraction, 1 ligand (041), 11 pockets (best druggability 0.81). MolNFT v1 #162088 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6QY8
- Type
- protein
- Length
- 1,292 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Casein kinase II subunit alpha'
- EC
- 2.7.11.1
- UniProt
- P19784
- Ligands
- 041
- Pockets
- 11 · best druggability 0.81
Structure
x-ray diffraction · 3 distinct chains · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Casein kinase II subunit alpha' (EC 2.7.11.1) | protein | 321 | 43% helix, 16% strand | P19784 |
| B, D | Casein kinase II subunit alpha' (EC 2.7.11.1) | protein | 323 | 43% helix, 15% strand | P19784 |
| C | Casein kinase II subunit alpha' (EC 2.7.11.1) | protein | 325 | 43% helix, 16% strand | P19784 |
Ligands and binding sites
- 041 · 2-(3-fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 849 | 0.81 | 0.83 | 63 | empty |
| 2 | 1130 | 0.80 | 0.82 | 104 | 041 |
| 3 | 443 | 0.69 | 0.80 | 37 | empty |
| 4 | 229 | 0.66 | 0.84 | 32 | 041 |
| 5 | 270 | 0.66 | 0.82 | 39 | 041 |
Interfaces
5 interfaces between chains.
- A–C · 623 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 621 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 599 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 516 Ų buried · 3 hydrogen bonds · protein-protein
- C–D · 278 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
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 P19784
- Elsewhere: RCSB PDB 6QY8 · PDBe 6QY8 · UniProt P19784
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