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Structure of CAMKK2 in complex with cki-012

Analyse Structure of CAMKK2 in complex with cki-012 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5YVC
Type
protein
Length
260 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
CALCIUM/CALMODULIN-dependent protein kinase kinase 2
EC
2.7.11.17
UniProt
Q96RR4
Ligands
SU6, CL
Pockets
2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACALCIUM/CALMODULIN-dependent protein kinase kinase 2 (EC 2.7.11.17)protein26033% helix, 22% strandQ96RR4

Ligands and binding sites

  • SU6 · 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid · ligand · chains A
  • CL · Chloride ion · ion · chains A
  • GOL · Glycerol · additive · 3 copies · chains A
  • PGE · Triethylene glycol · additive · 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
11850.680.8627SU6
2620.300.7416CL

Modifications

Observed in the structure: 1 modified (artifact).

Compared structures

  • 5YVC · Structure of CaMKK2 in complex with CKI-012 · the same entry in another collection · chain A against A, TM-score 1.00
  • Q96RR4 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98

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