MolNFT v1 · #98944 · protein
Structural basis of autoactivation of P38 alpha induced by TAB1 (tetragonal crystal form)
4LOP · Mitogen-activated protein kinase 14: “Structural basis of autoactivation of P38 alpha induced by TAB1 (tetragonal crystal form)”. X-ray diffraction, 1 ligand (SB4), 20 pockets (best druggability 0.87). MolNFT v1 #98944 on GenesisL1…
- PDB
- 4LOP
- Type
- protein
- Length
- 1,472 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14; TGF-beta-activated kinase 1 and MAP3K7-binding…
- EC
- 2.7.11.24
- UniProt
- P47811, Q8CF89
- Ligands
- SB4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 6 distinct chains · 38% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 351 | 40% helix, 15% strand | P47811 |
| B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 350 | 40% helix, 16% strand | P47811 |
| C | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 341 | 39% helix, 16% strand | P47811 |
| K, L | TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | protein | 21 | 0% helix, 0% strand | Q8CF89 |
| M | TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | protein | 18 | 0% helix, 0% strand | Q8CF89 |
| N | TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 | protein | 19 | 0% helix, 0% strand | Q8CF89 |
Ligands and binding sites
- SB4 · 4-(4-fluorophenyl)-1-(4-piperidinyl)-5-(2-amino-4-pyrimidinyl)-imidazole · ligand · 4 copies · chains A, B, L, C, K, D
- EDO · 1,2-ethanediol · additive · 15 copies · chains A, C, B, D, L
- TLA · L(+)-tartaric acid · additive · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1059 | 0.87 | 0.89 | 140 | SB4 |
| 2 | 627 | 0.85 | 0.89 | 76 | SB4 |
| 3 | 401 | 0.83 | 0.91 | 48 | SB4 |
| 4 | 429 | 0.83 | 0.91 | 49 | SB4 |
| 5 | 803 | 0.75 | 0.80 | 94 | EDO |
Interfaces
13 interfaces between chains.
- B–D · 1442 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 1416 Ų buried · 23 hydrogen bonds · protein-protein
- C–K · 1222 Ų buried · 15 hydrogen bonds · protein-protein
- B–L · 1209 Ų buried · 14 hydrogen bonds · protein-protein
- D–N · 1083 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4LOP · Structural basis of autoactivation of p38 alpha induced by TAB1 (Tetragonal crystal form) · the same entry in another collection · chain N against N, 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 C against A, TM-score 0.97
- Q8CF89 · AlphaFold monomer V2.0 prediction for TGF-beta-activated kinase 1 and MAP3K7-binding… · a predicted model of the same protein · chain M against A, TM-score 0.24
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
- Every structure of UniProt Q8CF89
- Elsewhere: RCSB PDB 4LOP · PDBe 4LOP · UniProt P47811 · UniProt Q8CF89
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