MolNFT v1 · #170453 · protein
Fragment KCL_1088 in complex with MAP kinase P38-alpha
6Y81 · Mitogen-activated protein kinase 14: “Fragment KCL_1088 in complex with MAP kinase P38-alpha”. X-ray diffraction, 4 ligands (SB4, OG5, CA), 3 pockets (best druggability 0.67). MolNFT v1 #170453 on GenesisL1: 3D structure, binding…
- PDB
- 6Y81
- Type
- protein
- Length
- 344 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
- SB4, OG5, CA, CL
- Pockets
- 3 · 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 | 344 | 39% helix, 16% strand | P47811 |
Ligands and binding sites
- SB4 · 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole · ligand · chains A
- OG5 · (3~{R})-~{N}-[(2-azanyl-2-adamantyl)methyl]-3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenyl-propanamide · ligand · chains A
- CA · Calcium ion · metal · 6 copies · chains A
- CL · Chloride 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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 290 | 0.67 | 0.82 | 38 | SB4 |
| 2 | 351 | 0.61 | 0.78 | 42 | empty |
| 3 | 58 | 0.28 | 0.73 | 13 | OG5 |
Compared structures
- 6Y81 · Fragment KCL_1088 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 6Y81 · PDBe 6Y81 · UniProt P47811
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