MolNFT v1 · #149225 · protein
Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18
6FU5 · Receptor-interacting SERINE/THREONINE-protein kinase 2: “Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18”. X-ray diffraction, 1 ligand (E7N), 8 pockets (best druggability 0.83). MolNFT v1 #149225…
- PDB
- 6FU5
- Type
- protein
- Length
- 568 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Receptor-interacting SERINE/THREONINE-protein kinase 2
- EC
- 2.7.11.1, 2.7.10.2
- UniProt
- O43353
- Ligands
- E7N
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2) | protein | 282 | 41% helix, 17% strand | O43353 |
| B | Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2) | protein | 286 | 40% helix, 16% strand | O43353 |
Ligands and binding sites
- E7N · ~{N}-[5-[2-azanyl-5-(4-piperazin-1-ylphenyl)pyridin-3-yl]-2-methoxy-phenyl]propane-1-sulfonamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1095 | 0.83 | 0.84 | 80 | empty |
| 2 | 276 | 0.69 | 0.84 | 31 | E7N |
| 3 | 302 | 0.68 | 0.83 | 29 | E7N |
| 4 | 132 | 0.48 | 0.78 | 29 | empty |
| 5 | 101 | 0.38 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 2042 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 6FU5 · Structure of the kinase domain of human RIPK2 in complex with the inhibitor CSLP18 · 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 O43353
- Elsewhere: RCSB PDB 6FU5 · PDBe 6FU5 · UniProt O43353
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