MolNFT v1 · #64065 · protein
P38 kinase crystal structure in complex with 3-(2,6- dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]- 1-methyl-3,4-dihydro-1H-PYRIMIDO[4,5-D]PYRIMIDIN-2-one
3FSF · Mitogen-activated protein kinase 14: “P38 kinase crystal structure in complex with 3-(2,6- dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino…”. X-ray diffraction, 1 ligand (FSS), 4 pockets (best druggability 0.61). MolNFT v1…
- PDB
- 3FSF
- Type
- protein
- Length
- 340 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
- FSS
- Pockets
- 4 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 340 | 39% helix, 13% strand | Q16539 |
Ligands and binding sites
- FSS · 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one · ligand · 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 | 386 | 0.61 | 0.77 | 43 | FSS |
| 2 | 130 | 0.40 | 0.74 | 24 | empty |
| 3 | 58 | 0.32 | 0.76 | 18 | empty |
| 4 | 54 | 0.29 | 0.74 | 15 | empty |
Compared structures
- 3FSF · P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino… · 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 3FSF · PDBe 3FSF · UniProt Q16539
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