MolNFT v1 · #162917 · protein
RIP2 kinase catalytic domain complex with 2(4[(1,3BENZOTHIAZOL5YL) AMINO]6(2METHYLPROPANE2SULFONYL)QUINAZOLIN7YL)OXY)ETHYL phosphate
6RN8 · Receptor-interacting SERINE/THREONINE-protein kinase 2: “RIP2 kinase catalytic domain complex with 2(4[(1,3BENZOTHIAZOL5YL)…”. X-ray diffraction, 2 ligands (K9T, CA), 6 pockets (best druggability 0.82). MolNFT v1 #162917 on…
- PDB
- 6RN8
- Type
- protein
- Length
- 565 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
- K9T, CA
- Pockets
- 6 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 18% 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 | 281 | 39% helix, 18% strand | O43353 |
| B | Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2) | protein | 284 | 39% helix, 18% strand | O43353 |
Ligands and binding sites
- K9T · 2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains 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 | 1181 | 0.82 | 0.83 | 97 | empty |
| 2 | 518 | 0.70 | 0.80 | 56 | K9T |
| 3 | 260 | 0.65 | 0.82 | 32 | K9T |
| 4 | 101 | 0.40 | 0.76 | 18 | empty |
| 5 | 84 | 0.37 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1878 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6RN8 · RIP2 Kinase Catalytic Domain complex with 2(4[(1,3benzothiazol5yl)amino]6(2methylpropane2s… · 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 6RN8 · PDBe 6RN8 · UniProt O43353
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