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MolNFT v1 · #78791 · protein

Crystal structure of a small conductance potassium channel splice variant complexed with calcium-calmodulin

3SJQ: “Crystal structure of a small conductance potassium channel splice variant complexed with calcium-calmodulin”. X-ray diffraction, 3 ligands (PHU, CA, SO4), 4 pockets (best druggability 0.67). MolNFT v1 #78791 on GenesisL1: 3D…

PDB
3SJQ
Type
protein
Length
450 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Calmodulin; Small conductance calcium-activated potassium channel protein 2
UniProt
P62161, P70604
Ligands
PHU, CA, SO4
Pockets
4 · best druggability 0.67

Structure

x-ray diffraction · 4 distinct chains · 70% helix, 3% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACalmodulinprotein14763% helix, 5% strandP62161
BCalmodulinprotein14562% helix, 4% strandP62161
CSmall conductance calcium-activated potassium channel protein 2protein8085% helix, 0% strandP70604
DSmall conductance calcium-activated potassium channel protein 2protein7886% helix, 0% strandP70604

Ligands and binding sites

  • PHU · 1-phenylurea · ligand · 4 copies · chains A, C, B, D
  • CA · Calcium ion · metal · 8 copies · chains A, B
  • SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, D
  • GOL · Glycerol · additive · 6 copies · chains A, C, B, D

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1600.670.9416PHU
2650.660.9316PHU
3890.330.7314SO4
4700.300.7413SO4

Interfaces

5 interfaces between chains.

  • A–D · 1052 Ų buried · 15 hydrogen bonds · protein-protein
  • B–C · 1029 Ų buried · 11 hydrogen bonds · protein-protein
  • A–C · 913 Ų buried · 9 hydrogen bonds · protein-protein
  • B–D · 906 Ų buried · 5 hydrogen bonds · protein-protein
  • A–B · 82 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

  • 3SJQ · Crystal structure of a small conductance potassium channel splice variant complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
  • P70604 · AlphaFold monomer V2.0 prediction for small conductance calcium- activated potassium… · a predicted model of the same protein · chain D against A, TM-score 0.81

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