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The structure of CA2+ sensor (case-16)

Analyse The structure of CA2+ sensor (case-16) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3O77
Type
protein
Length
388 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Myosin light chain kinase, smooth MUSCLE,GREEN fluorescent PROTEIN,GREEN fluorescent…
EC
2.7.11.18
UniProt
P11799, P42212, P0DP23
Ligands
CR2, CA, SO4, CL
Pockets
2 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 33% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AMyosin light chain kinase, smooth MUSCLE,GREEN fluorescent PROTEIN,GREEN fluorescent PROTEIN,CALMODULIN-1 (EC 2.7.11.18)protein38830% helix, 33% strandP11799, P42212, P0DP23

Ligands and binding sites

  • CR2 · {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid · ligand · chains A
  • CA · Calcium ion · metal · 2 copies · chains A
  • SO4 · Sulfate ion · ion · 2 copies · chains A
  • CL · Chloride ion · ion · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15790.790.8557CR2
2860.420.7916empty

Modifications

Observed in the structure: 2 cofactor (chromophore).

Compared structures

  • 3O77 · The structure of Ca2+ Sensor (Case-16) · the same entry in another collection · chain A against A, TM-score 1.00
  • P42212 · AlphaFold monomer V2.0 prediction for green fluorescent protein (P42212) · a predicted model of the same protein · chain A against A, TM-score 0.37
  • P11799 · AlphaFold monomer V2.0 prediction for myosin light chain kinase, smooth muscle (P11799) · a predicted model of the same protein · chain A against A, TM-score 0.32
  • P0DP23 · AlphaFold monomer V2.0 prediction for calmodulin-1 (P0DP23) · a predicted model of the same protein · chain A against A, TM-score 0.20

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