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Calmodulin bound to peptide from calmodulin kinase II (camkii)

Analyse Calmodulin bound to peptide from calmodulin kinase II (camkii) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3GP2
Type
protein
Length
166 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Calmodulin; CALCIUM/CALMODULIN-dependent protein kinase type II delta chain
EC
2.7.11.17
UniProt
P62149, Q13557
Ligands
ACE, CA, NH2
Pockets
2 · best druggability 0.36

Structure

x-ray diffraction · 2 distinct chains · 61% helix, 4% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACalmodulinprotein14660% helix, 4% strandP62149
BCALCIUM/CALMODULIN-dependent protein kinase type II delta chain (EC 2.7.11.17)protein2075% helix, 0% strandQ13557

Ligands and binding sites

  • ACE · Acetyl group · ligand · chains B
  • CA · Calcium ion · metal · 4 copies · chains A
  • NH2 · Amino group · ion · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1610.360.7811empty
2780.350.7517empty

Interfaces

1 interface between chains.

  • A–B · 1443 Ų buried · 10 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

  • 3GP2 · Calmodulin bound to peptide from calmodulin kinase II (CaMKII) · the same entry in another collection · chain A against A, TM-score 1.00
  • Q13557 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase type II… · a predicted model of the same protein · chain B against A, TM-score 0.60
  • P62149 · AlphaFold monomer V2.0 prediction for calmodulin (P62149) · a predicted model of the same protein · chain A against A, TM-score 0.52

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