MolNFT v1 · #48485 · protein
Crystal structure of P38 complex with 1-(5-tert-butyl-2-P-tolyl-2H- pyrazol-3-yl)-3-[4-(6-morpholin-4-ylmethyl-pyridin-3-YL)NAPHTHALEN-1- YL]UREA
2PUU · Mitogen-activated protein kinase 14: “Crystal structure of P38 complex with 1-(5-tert-butyl-2-P-tolyl-2H…”. X-ray diffraction, 1 ligand (G2G), 4 pockets (best druggability 0.71). MolNFT v1 #48485 on GenesisL1: 3D structure, binding…
- PDB
- 2PUU
- Type
- protein
- Length
- 330 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
- G2G
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 330 | 40% helix, 13% strand | P47811 |
Ligands and binding sites
- G2G · 5-tert-butyl-2-(4-methylphenyl)-3-{[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1-naphthyl}amino)carbonyl]amino}-1H-pyrazol-2-ium · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 491 | 0.71 | 0.81 | 47 | G2G |
| 2 | 100 | 0.37 | 0.74 | 18 | empty |
| 3 | 59 | 0.32 | 0.76 | 17 | empty |
| 4 | 53 | 0.26 | 0.73 | 18 | empty |
Compared structures
- 2PUU · Crystal structure of p38 complex with 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(6-m… · the same entry in another collection · chain A against A, TM-score 1.00
- P47811 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 14 (P47811) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 2PUU · PDBe 2PUU · UniProt P47811
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