MolNFT v1 · #88599 · protein
Crystal structure of the kinase domain of CIPK23 T190D mutant
4CZU · Cbl-interacting SERINE/THREONINE-protein kinase 23: “Crystal structure of the kinase domain of CIPK23 T190D mutant”. X-ray diffraction, 2 ligands (CPS, SO4), 18 pockets (best druggability 0.85). MolNFT v1 #88599 on GenesisL1: 3D…
- PDB
- 4CZU
- Type
- protein
- Length
- 1,167 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cbl-interacting SERINE/THREONINE-protein kinase 23
- EC
- 2.7.11.1
- UniProt
- Q93VD3
- Ligands
- CPS, SO4
- Pockets
- 18 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cbl-interacting SERINE/THREONINE-protein kinase 23 (EC 2.7.11.1) | protein | 297 | 36% helix, 16% strand | Q93VD3 |
| B | Cbl-interacting SERINE/THREONINE-protein kinase 23 (EC 2.7.11.1) | protein | 287 | 38% helix, 17% strand | Q93VD3 |
| C | Cbl-interacting SERINE/THREONINE-protein kinase 23 (EC 2.7.11.1) | protein | 281 | 39% helix, 17% strand | Q93VD3 |
| D | Cbl-interacting SERINE/THREONINE-protein kinase 23 (EC 2.7.11.1) | protein | 302 | 36% helix, 17% strand | Q93VD3 |
Ligands and binding sites
- CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 7 copies · chains A, C, B, D
- SO4 · Sulfate ion · ion · 17 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.85 | 0.86 | 100 | CPS |
| 2 | 1179 | 0.85 | 0.86 | 101 | CPS |
| 3 | 559 | 0.75 | 0.82 | 55 | empty |
| 4 | 306 | 0.66 | 0.82 | 43 | empty |
| 5 | 341 | 0.65 | 0.80 | 40 | SO4 |
Interfaces
3 interfaces between chains.
- B–D · 1639 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1616 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1082 Ų buried · 18 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4CZU · Crystal structure of the kinase domain of CIPK23 T190D mutant · the same entry in another collection · chain D against D, TM-score 1.00
- Q93VD3 · AlphaFold monomer V2.0 prediction for cbl-interacting SERINE/THREONINE-protein kinase 23… · a predicted model of the same protein · chain C against A, TM-score 0.90
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 Q93VD3
- Elsewhere: RCSB PDB 4CZU · PDBe 4CZU · UniProt Q93VD3
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