MolNFT v1 · #162919 · protein
RIP2 kinase catalytic domain complex with 2({4[(1,3BENZOTHIAZOL5YL) AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL}OXY)ETHAN1OL
6RNA · Receptor-interacting SERINE/THREONINE-protein kinase 2: “RIP2 kinase catalytic domain complex with 2({4[(1,3BENZOTHIAZOL5YL)…”. X-ray diffraction, 1 ligand (KA2), 6 pockets (best druggability 0.82). MolNFT v1 #162919 on GenesisL1…
- PDB
- 6RNA
- Type
- protein
- Length
- 561 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
- KA2
- Pockets
- 6 · best druggability 0.82
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 | 277 | 40% helix, 18% strand | O43353 |
| B | Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2) | protein | 284 | 40% helix, 17% strand | O43353 |
Ligands and binding sites
- KA2 · 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol · ligand · 2 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 | 1123 | 0.82 | 0.83 | 88 | empty |
| 2 | 226 | 0.62 | 0.82 | 30 | KA2 |
| 3 | 265 | 0.60 | 0.79 | 31 | KA2 |
| 4 | 110 | 0.46 | 0.79 | 25 | empty |
| 5 | 62 | 0.39 | 0.80 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1940 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 6RNA · RIP2 Kinase Catalytic Domain complex with 2({4[(1,3benzothiazol5yl)amino]6(2methylpropane2… · 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 6RNA · PDBe 6RNA · UniProt O43353
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.