Research workbench
Dlk in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3- AZABICYCLO[3.1.0]HEXAN-6-yl)-1H-pyrazol-3-yl)-3-(trifluoromethyl) pyridin-2-amine)
Analyse Dlk in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5VO1
- Type
- protein
- Length
- 269 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 12
- EC
- 2.7.11.25
- UniProt
- Q12852
- Ligands
- 9FS
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 12 (EC 2.7.11.25) | protein | 269 | 45% helix, 16% strand | Q12852 |
Ligands and binding sites
- 9FS · 5-{5-[(1R,5S,6r)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-(propan-2-yl)-1H-pyrazol-3-yl}-3-(trifluoromethyl)pyridin-2-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 119 | 0.58 | 0.85 | 22 | 9FS |
| 2 | 67 | 0.38 | 0.78 | 17 | empty |
Compared structures
- 5VO1 · DLK in complex with compound 10 (5-(1-isopropyl-5-(3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexa… · the same entry in another collection · chain A against A, TM-score 1.00
- Q12852 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 12… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q12852
- Elsewhere: RCSB PDB 5VO1 · PDBe 5VO1 · UniProt Q12852
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