Research workbench
Conformational plasticity of P38 MAP kinase dfg motif mutants in response to inhibitor binding
Analyse Conformational plasticity of P38 MAP kinase dfg motif mutants in response to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3O8U
- Type
- protein
- Length
- 332 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
- BMU
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 332 | 37% helix, 14% strand | Q16539 |
Ligands and binding sites
- BMU · 1-(5-tert-butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chloro-phenyl)-urea · ligand · chains A
- BOG · octyl beta-D-glucopyranoside · additive · 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 | 433 | 0.72 | 0.82 | 54 | BMU |
| 2 | 149 | 0.67 | 0.87 | 27 | BOG |
| 3 | 117 | 0.40 | 0.75 | 20 | empty |
| 4 | 71 | 0.32 | 0.75 | 20 | empty |
| 5 | 53 | 0.28 | 0.74 | 13 | empty |
Compared structures
- 3O8U · Conformational plasticity of p38 MAP kinase DFG motif mutants in response to inhibitor… · 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 3O8U · PDBe 3O8U · UniProt Q16539
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