MolNFT v1 · #84684 · protein
Structural basis for kinase selectivity of three clinical P38ALPHA inhibitors
3ZS5 · Mitogen-activated protein kinase 14: “Structural basis for kinase selectivity of three clinical P38ALPHA inhibitors”. X-ray diffraction, 1 ligand (SB2), 6 pockets (best druggability 0.67). MolNFT v1 #84684 on GenesisL1: 3D…
- PDB
- 3ZS5
- 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
- SB2
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 340 | 39% helix, 16% strand | Q16539 |
Ligands and binding sites
- SB2 · 4-[5-(4-fluoro-phenyl)-2-(4-methanesulfinyl-phenyl)-3H-imidazol-4-yl]-pyridine · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 2 copies · 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 | 412 | 0.67 | 0.79 | 46 | SB2, BOG |
| 2 | 232 | 0.65 | 0.83 | 30 | BOG |
| 3 | 125 | 0.43 | 0.76 | 20 | empty |
| 4 | 89 | 0.38 | 0.76 | 27 | empty |
| 5 | 88 | 0.34 | 0.74 | 16 | EDO |
Compared structures
- 3ZS5 · Structural basis for kinase selectivity of three clinical p38alpha inhibitors · 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 3ZS5 · PDBe 3ZS5 · UniProt Q16539
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