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Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with 2-(2-chlorophenyl)-N-(5-(cyclopropylcarbamoyl)-2- methylphenyl)-1,3-thiazole-5-carboxamide
Analyse Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KIP
- Type
- protein
- Length
- 675 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 14
- EC
- 2.7.11.24
- UniProt
- Q16539
- Ligands
- 1R9
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 337 | 32% helix, 15% strand | Q16539 |
| B | Mitogen-activated protein kinase 14 (EC 2.7.11.24) | protein | 338 | 37% helix, 15% strand | Q16539 |
Ligands and binding sites
- 1R9 · 2-(2-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1,3-thiazole-5-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1038 | 0.77 | 0.79 | 86 | empty |
| 2 | 244 | 0.73 | 0.87 | 31 | 1R9 |
| 3 | 246 | 0.72 | 0.86 | 32 | 1R9 |
| 4 | 143 | 0.44 | 0.76 | 20 | empty |
| 5 | 95 | 0.40 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 524 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4KIP · Crystal structure of mitogen-activated protein kinase 14 (P38-H5) complex with… · 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 4KIP · PDBe 4KIP · UniProt Q16539
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