MolNFT v1 · #132741 · protein
Pandda analysis group deposition FORM1 MAP kinase P38-alpha -- fragment TCJ795 in complex with MAP kinase P38-alpha
5R9I · Mitogen-activated protein kinase 14: “Pandda analysis group deposition FORM1 MAP kinase P38-alpha -- fragment TCJ795 in complex with MAP kinase…”. X-ray diffraction, 3 ligands (SQY, CL, SO4), 5 pockets (best druggability 0.60).…
- PDB
- 5R9I
- Type
- protein
- Length
- 337 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
- P47811
- Ligands
- SQY, CL, SO4
- Pockets
- 5 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 41% helix, 13% strand | P47811 |
Ligands and binding sites
- SQY · methyl (2~{R})-3-(4-bromophenyl)-2-pyridin-4-yl-propanoate · ligand · chains A
- CL · Chloride ion · ion · 6 copies · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
- EDO · 1,2-ethanediol · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 277 | 0.60 | 0.79 | 37 | SQY, SO4 |
| 2 | 64 | 0.42 | 0.81 | 14 | empty |
| 3 | 89 | 0.36 | 0.75 | 22 | DMS |
| 4 | 88 | 0.36 | 0.75 | 14 | empty |
| 5 | 60 | 0.28 | 0.74 | 17 | empty |
Compared structures
- 5R9I · PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment TCJ795 in complex… · 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 P47811
- Elsewhere: RCSB PDB 5R9I · PDBe 5R9I · UniProt P47811
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