MolNFT v1 · #109414 · protein
The MAP kinase JNK3 as target for halogen bonding
4X21 · Mitogen-activated protein kinase 10: “The MAP kinase JNK3 as target for halogen bonding”. X-ray diffraction, 2 ligands (3WH, CL), 5 pockets (best druggability 0.79). MolNFT v1 #109414 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4X21
- Type
- protein
- Length
- 672 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase 10
- EC
- 2.7.11.24
- UniProt
- P53779
- Ligands
- 3WH, CL
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 336 | 42% helix, 17% strand | P53779 |
| B | Mitogen-activated protein kinase 10 (EC 2.7.11.24) | protein | 336 | 42% helix, 18% strand | P53779 |
Ligands and binding sites
- 3WH · N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 944 | 0.79 | 0.81 | 95 | 3WH |
| 2 | 519 | 0.67 | 0.78 | 51 | 3WH |
| 3 | 129 | 0.39 | 0.74 | 23 | empty |
| 4 | 66 | 0.36 | 0.77 | 18 | empty |
| 5 | 61 | 0.32 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 625 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
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 P53779
- Elsewhere: RCSB PDB 4X21 · PDBe 4X21 · UniProt P53779
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