MolNFT v1 · #69425 · protein
Structure of human P38ALPHA with N-[4-methyl-3-(6-{[2-(1- methylpyrrolidin-2-YL)ETHYL]AMINO}PYRIDINE-3-AMIDO)PHENYL]- 2-(morpholin-4-YL)PYRIDINE-4-carboxamide
3KQ7 · Mitogen-activated protein kinase P38 alpha: “Structure of human P38ALPHA with N-[4-methyl-3-(6-{[2-(1…”. X-ray diffraction, 1 ligand (KQ7), 6 pockets (best druggability 0.74). MolNFT v1 #69425 on GenesisL1: 3D structure, binding…
- PDB
- 3KQ7
- Type
- protein
- Length
- 348 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase P38 alpha
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- KQ7
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase P38 alpha (EC 2.7.11.24) | protein | 348 | 41% helix, 16% strand | Q16539 |
Ligands and binding sites
- KQ7 · N-(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)-6-({2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}amino)py ridine-3-carboxamide · ligand · chains A
- ACT · Acetate ion · additive · 5 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 457 | 0.74 | 0.83 | 54 | KQ7 |
| 2 | 102 | 0.37 | 0.74 | 17 | empty |
| 3 | 62 | 0.32 | 0.76 | 18 | empty |
| 4 | 52 | 0.29 | 0.76 | 13 | empty |
| 5 | 57 | 0.28 | 0.74 | 16 | empty |
Compared structures
- 3KQ7 · Structure of human p38alpha with N-[4-methyl-3-(6-{[2-(1-methylpyrrolidin-2-yl)ethyl]amino… · 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 3KQ7 · PDBe 3KQ7 · UniProt Q16539
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