MolNFT v1 · #55384 · protein
Triazolopyridine inhibitors of P38 kinase.
2YIS · Mitogen-activated protein kinase 14: “Triazolopyridine inhibitors of P38 kinase.”. X-ray diffraction, 2 ligands (YIS, I46), 5 pockets (best druggability 0.73). MolNFT v1 #55384 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2YIS
- Type
- protein
- Length
- 325 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- YIS, I46
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 325 | 40% helix, 16% strand | Q16539 |
Ligands and binding sites
- YIS · 1-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-3-{2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]benzyl}urea · ligand · chains A
- I46 · 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 489 | 0.73 | 0.82 | 49 | YIS |
| 2 | 109 | 0.67 | 0.90 | 20 | I46 |
| 3 | 93 | 0.34 | 0.73 | 17 | empty |
| 4 | 61 | 0.32 | 0.75 | 14 | empty |
| 5 | 66 | 0.30 | 0.74 | 16 | empty |
Compared structures
- 2YIS · triazolopyridine inhibitors of p38 kinase. · 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 Q16539
- Elsewhere: RCSB PDB 2YIS · PDBe 2YIS · UniProt Q16539
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