Research workbench
Dibenzosuberone inhibitor 8E in complex with P38 MAPK
Analyse Dibenzosuberone inhibitor 8E in complex with P38 MAPK in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5MTY
- Type
- protein
- Length
- 328 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
- HB9
- Pockets
- 5 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 328 | 40% helix, 15% strand | Q16539 |
Ligands and binding sites
- HB9 · ~{N}-[2,4-bis(fluoranyl)-5-[[14-(2-hydroxyethylcarbamoyl)-2-oxidanylidene-6-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]amino]phenyl]thiophene-2-carboxamide · ligand · 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
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 277 | 0.62 | 0.80 | 28 | HB9 |
| 2 | 240 | 0.62 | 0.81 | 30 | BOG |
| 3 | 99 | 0.37 | 0.75 | 17 | empty |
| 4 | 66 | 0.35 | 0.77 | 17 | empty |
| 5 | 54 | 0.28 | 0.74 | 15 | empty |
Compared structures
- 5MTY · Dibenzosuberone inhibitor 8e in complex with p38 MAPK · 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 5MTY · PDBe 5MTY · UniProt Q16539
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