Research workbench
Crystal structure of human SERINE/THREONINE-protein kinase MST4 in complex with an quinazolin
Analyse Crystal structure of human SERINE/THREONINE-protein kinase MST4 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3GGF
- Type
- protein
- Length
- 545 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase MST4
- EC
- 2.7.11.1
- UniProt
- Q9P289
- Ligands
- GVD, CD
- Pockets
- 6 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase MST4 (EC 2.7.11.1) | protein | 275 | 40% helix, 19% strand | Q9P289 |
| B | SERINE/THREONINE-protein kinase MST4 (EC 2.7.11.1) | protein | 270 | 40% helix, 19% strand | Q9P289 |
Ligands and binding sites
- GVD · [4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-dien-1-yl]acetonitrile · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 805 | 0.73 | 0.78 | 73 | CD, GVD |
| 2 | 913 | 0.72 | 0.76 | 84 | CD, GVD |
| 3 | 50 | 0.56 | 0.90 | 17 | empty |
| 4 | 187 | 0.53 | 0.79 | 29 | empty |
| 5 | 66 | 0.37 | 0.78 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1056 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 3GGF · Crystal structure of human Serine/threonine-protein kinase MST4 in complex with an… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9P289 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase 26 (Q9P289) · a predicted model of the same protein · chain B against A, TM-score 0.93
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 Q9P289
- Elsewhere: RCSB PDB 3GGF · PDBe 3GGF · UniProt Q9P289
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