MolNFT v1 · #159290 · protein
Crystal structure of MRIPK3 complexed with N-(3-fluoro-4-{1H- PYRROLO[2,3-B]PYRIDIN-4-YLOXY}PHENYL)-1-(4-fluorophenyl)-2-oxo-1,2- dihydropyridine-3-carboxamide
6OKO · Receptor-interacting SERINE/THREONINE-protein kinase 3: “Crystal structure of MRIPK3 complexed with N-(3-fluoro-4-{1H…”. X-ray diffraction, 1 ligand (1FN), 7 pockets (best druggability 0.80). MolNFT v1 #159290 on GenesisL1: 3D…
- PDB
- 6OKO
- Type
- protein
- Length
- 524 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Receptor-interacting SERINE/THREONINE-protein kinase 3
- EC
- 2.7.11.1
- UniProt
- Q9QZL0
- Ligands
- 1FN
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Receptor-interacting SERINE/THREONINE-protein kinase 3 (EC 2.7.11.1) | protein | 263 | 41% helix, 19% strand | Q9QZL0 |
| B | Receptor-interacting SERINE/THREONINE-protein kinase 3 (EC 2.7.11.1) | protein | 261 | 39% helix, 18% strand | Q9QZL0 |
Ligands and binding sites
- 1FN · 1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 932 | 0.80 | 0.82 | 80 | empty |
| 2 | 308 | 0.75 | 0.87 | 33 | 1FN |
| 3 | 304 | 0.70 | 0.84 | 31 | 1FN |
| 4 | 81 | 0.36 | 0.76 | 19 | empty |
| 5 | 83 | 0.34 | 0.75 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 1361 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 6OKO · Crystal structure of mRIPK3 complexed with N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9QZL0 · AlphaFold monomer V2.0 prediction for receptor-interacting SERINE/THREONINE-protein… · a predicted model of the same protein · chain B against A, TM-score 0.96
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 Q9QZL0
- Elsewhere: RCSB PDB 6OKO · PDBe 6OKO · UniProt Q9QZL0
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