MolNFT v1 · #172084 · protein
Crystal structure of double-phosphorylated P38ALPHA with ATF2(83-102)
6ZQS · Mitogen-activated protein kinase 14: “Crystal structure of double-phosphorylated P38ALPHA with ATF2(83-102)”. X-ray diffraction, 1 ligand (3FF), 4 pockets (best druggability 0.71). MolNFT v1 #172084 on GenesisL1: 3D structure…
- PDB
- 6ZQS
- Type
- protein
- Length
- 364 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14; Cyclic AMP-dependent transcription factor atf-2
- EC
- 2.7.11.24, 2.3.1.48
- UniProt
- Q16539, P15336
- Ligands
- 3FF
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 350 | 39% helix, 14% strand | Q16539 |
| B | Cyclic AMP-dependent transcription factor atf-2 (EC 2.3.1.48) | protein | 14 | 71% helix, 0% strand | P15336 |
Ligands and binding sites
- 3FF · 2-[(2,4-difluorophenyl)amino]-7-{[(2R)-2,3-dihydroxypropyl]oxy}-10,11-dihydro-5H-dibenzo[a, d][7]annulen-5-one · 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 | 447 | 0.71 | 0.81 | 45 | 3FF |
| 2 | 72 | 0.50 | 0.84 | 20 | empty |
| 3 | 101 | 0.37 | 0.74 | 17 | empty |
| 4 | 97 | 0.36 | 0.74 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 603 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6ZQS · Crystal structure of double-phosphorylated p38alpha with ATF2(83-102) · the same entry in another collection · chain A against A, TM-score 1.00
- P15336 · AlphaFold monomer V2.0 prediction for cyclic AMP-dependent transcription factor atf-2… · a predicted model of the same protein · chain B against A, TM-score 0.63
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
- Every structure of UniProt P15336
- Elsewhere: RCSB PDB 6ZQS · PDBe 6ZQS · UniProt Q16539 · UniProt P15336
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