Research workbench
Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16
Analyse Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3DTC
- Type
- protein
- Length
- 245 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 9
- EC
- 2.7.11.25
- UniProt
- P80192
- Ligands
- VIN, SO4
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 9 (EC 2.7.11.25) | protein | 245 | 40% helix, 18% strand | P80192 |
Ligands and binding sites
- VIN · 12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 333 | 0.66 | 0.80 | 38 | SO4, VIN |
| 2 | 74 | 0.45 | 0.81 | 14 | empty |
| 3 | 58 | 0.33 | 0.77 | 15 | empty |
Compared structures
- 3DTC · Crystal structure of mixed-lineage kinase MLK1 complexed with compound 16 · the same entry in another collection · chain A against A, TM-score 1.00
- P80192 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 9… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P80192
- Elsewhere: RCSB PDB 3DTC · PDBe 3DTC · UniProt P80192
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