MolNFT v1 · #91536 · protein
Crystal structure of human CALCIUM/CALMODULIN-dependent protein kinase I 1-315 in complex with ATP
4FG8 · CALCIUM/CALMODULIN-dependent protein kinase type 1: “Crystal structure of human CALCIUM/CALMODULIN-dependent protein kinase I 1-315 in complex with ATP”. X-ray diffraction, 1 ligand (ATP), 5 pockets (best druggability 0.68). MolNFT…
- PDB
- 4FG8
- Type
- protein
- Length
- 531 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALCIUM/CALMODULIN-dependent protein kinase type 1
- EC
- 2.7.11.17
- UniProt
- Q14012
- Ligands
- ATP
- Pockets
- 5 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALCIUM/CALMODULIN-dependent protein kinase type 1 (EC 2.7.11.17) | protein | 263 | 38% helix, 19% strand | Q14012 |
| B | CALCIUM/CALMODULIN-dependent protein kinase type 1 (EC 2.7.11.17) | protein | 268 | 39% helix, 18% strand | Q14012 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 652 | 0.68 | 0.76 | 64 | ATP |
| 2 | 369 | 0.63 | 0.78 | 43 | ATP |
| 3 | 318 | 0.58 | 0.76 | 30 | empty |
| 4 | 65 | 0.46 | 0.83 | 13 | empty |
| 5 | 85 | 0.33 | 0.73 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 527 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4FG8 · Crystal structure of human calcium/calmodulin-dependent protein kinase I 1-315 in complex… · the same entry in another collection · chain A against A, TM-score 1.00
- Q14012 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase type 1… · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q14012
- Elsewhere: RCSB PDB 4FG8 · PDBe 4FG8 · UniProt Q14012
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