Research workbench
Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J
Analyse Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2RG6
- Type
- protein
- Length
- 335 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.72
- Source
- Homo sapiens
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- 287
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · resolution 1.72 · 1 distinct chain · 41% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 335 | 41% helix, 15% strand | Q16539 |
Ligands and binding sites
- 287 · 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide · ligand · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 288 | 0.60 | 0.78 | 37 | 287 |
| 2 | 182 | 0.46 | 0.75 | 26 | empty |
| 3 | 100 | 0.36 | 0.74 | 18 | empty |
| 4 | 84 | 0.34 | 0.74 | 18 | empty |
Compared structures
- 2RG6 · Phenylalanine pyrrolotriazine P38 alpha MAP kinase inhibitor compound 11J · the same entry in another collection · chain A against A, TM-score 1.00
- Q16539 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 14 (Q16539) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 2RG6 · PDBe 2RG6 · UniProt Q16539
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