MolNFT v1 · #170452 · protein
Fragment KCL_916 in complex with MAP kinase P38-alpha
6Y80 · Mitogen-activated protein kinase 14: “Fragment KCL_916 in complex with MAP kinase P38-alpha”. X-ray diffraction, 5 ligands (OFZ, SB4, CA), 4 pockets (best druggability 0.66). MolNFT v1 #170452 on GenesisL1: 3D structure, binding…
- PDB
- 6Y80
- Type
- protein
- Length
- 347 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
- OFZ, SB4, CA, CL, SO4
- Pockets
- 4 · best druggability 0.66
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 | 347 | 39% helix, 16% strand | P47811 |
Ligands and binding sites
- OFZ · 1-(2-adamantylmethyl)-3-ethyl-guanidine · ligand · chains A
- SB4 · 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole · ligand · chains A
- CA · Calcium ion · metal · 4 copies · chains A
- CL · Chloride ion · ion · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 215 | 0.66 | 0.84 | 33 | SB4 |
| 2 | 311 | 0.56 | 0.76 | 44 | empty |
| 3 | 98 | 0.34 | 0.74 | 13 | empty |
| 4 | 65 | 0.29 | 0.73 | 12 | OFZ, SO4 |
Compared structures
- 6Y80 · Fragment KCL_916 in complex with MAP kinase p38-alpha · 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 6Y80 · PDBe 6Y80 · UniProt P47811
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