Chlorine in PDB 8uoj: Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor

Enzymatic activity of Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor

All present enzymatic activity of Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor, PDB code: 8uoj was solved by S.L.Delker, J.Abendroth, S.J.Mayclin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.87 / 1.60
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 45.35, 115.49, 161.82, 90, 90, 90
R / Rfree (%) 15.9 / 18.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor (pdb code 8uoj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor, PDB code: 8uoj:

Chlorine binding site 1 out of 1 in 8uoj

Go back to Chlorine Binding Sites List in 8uoj
Chlorine binding site 1 out of 1 in the Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human NUAK1-MARK3 Kinase Domain Chimera Bound with Azepane (R)-#50 Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:35.9
occ:1.00
 O A:HOH773 3.0 44.9 1.0
NE A:ARG74 3.2 31.7 1.0
NH1 A:ARG57 3.3 34.5 1.0
O A:HOH830 3.3 35.6 1.0
CD A:ARG57 3.7 31.7 1.0
CD A:ARG74 3.8 29.5 1.0
CD2 A:LEU59 4.0 28.4 1.0
CB A:ARG74 4.1 24.9 1.0
CD1 A:LEU59 4.1 29.0 1.0
CZ A:ARG74 4.2 34.0 1.0
CZ A:ARG57 4.2 36.5 1.0
O A:HOH854 4.3 59.9 1.0
NH2 A:ARG74 4.3 35.6 1.0
NE A:ARG57 4.4 35.0 1.0
CG A:ARG74 4.5 27.8 1.0
CG A:LEU59 4.6 26.9 1.0
CG A:ARG57 4.7 29.6 1.0
CB A:ARG57 5.0 24.3 1.0

Reference:

S.L.Delker, J.Abendroth. Discovery of UCB9386 A Potent, Selective and Brain-Penetrant NUAK1 Inhibitor Suitable For in Vivo Pharmacological Studies To Be Published.
Page generated: Wed Nov 13 07:51:48 2024

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