MolNFT v1 · #63837 · protein
P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)- 2-((S)-2-methanesulfonyl-1-methyl-ethylamino)-8-methyl-8H-PYRIDO[2,3- D]PYRIMIDIN
3FLQ · Mitogen-activated protein kinase 14: “P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)…”. X-ray diffraction, 1 ligand (891), 6 pockets (best druggability 0.60). MolNFT v1 #63837 on GenesisL1: 3D structure…
- PDB
- 3FLQ
- Type
- protein
- Length
- 345 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
- 891
- Pockets
- 6 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 345 | 41% helix, 14% strand | Q16539 |
Ligands and binding sites
- 891 · 6-(2,4-difluorophenoxy)-8-methyl-2-{[(1S)-1-methyl-2-(methylsulfonyl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 266 | 0.60 | 0.79 | 31 | 891 |
| 2 | 170 | 0.58 | 0.82 | 28 | empty |
| 3 | 119 | 0.39 | 0.75 | 19 | empty |
| 4 | 65 | 0.29 | 0.73 | 15 | empty |
| 5 | 53 | 0.28 | 0.75 | 18 | empty |
Compared structures
- 3FLQ · P38 kinase crystal structure in complex with 6-(2,4-difluoro-phenoxy)-2-((s)-2-methanesulf… · 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 3FLQ · PDBe 3FLQ · UniProt Q16539
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