Chlorine in PDB 6h0u: Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor

Enzymatic activity of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor

All present enzymatic activity of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor, PDB code: 6h0u was solved by I.Marcovich, N.Demitri, R.De Zorzi, P.Storici, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.27 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.803, 94.542, 106.579, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 24

Other elements in 6h0u:

The structure of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor (pdb code 6h0u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor, PDB code: 6h0u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6h0u

Go back to Chlorine Binding Sites List in 6h0u
Chlorine binding site 1 out of 2 in the Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:44.6
occ:1.00
 CD2 B:HIS106 3.8 26.6 1.0
OE1 B:GLU366 3.8 29.3 1.0
NH2 B:ARG167 3.9 30.2 1.0
SG B:CYS107 3.9 35.4 1.0
NE2 B:HIS106 4.0 24.7 1.0
N B:CYS107 4.1 27.0 1.0
CG B:HIS106 4.1 26.2 1.0
CA B:HIS106 4.3 27.5 1.0
CE1 B:HIS106 4.4 25.8 1.0
CD B:GLU366 4.5 32.5 1.0
ND1 B:HIS106 4.5 25.4 1.0
O B:ASN361 4.6 34.4 1.0
CZ B:ARG167 4.6 29.9 1.0
CG2 B:THR363 4.6 31.7 1.0
CB B:CYS107 4.7 30.4 1.0
CB B:HIS106 4.7 27.6 1.0
OE2 B:GLU366 4.7 32.7 1.0
C B:HIS106 4.8 27.3 1.0
O B:ASP105 4.9 30.8 1.0
NE B:ARG167 5.0 30.9 1.0

Chlorine binding site 2 out of 2 in 6h0u

Go back to Chlorine Binding Sites List in 6h0u
Chlorine binding site 2 out of 2 in the Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glycogen Synthase Kinase-3 Beta (GSK3) Complex with A Covalent [1,2, 4]Triazolo[1,5-A][1,3,5]Triazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:56.0
occ:1.00
 OH B:TYR161 3.3 36.7 1.0
CG1 B:VAL142 4.4 32.0 1.0
CE1 B:TYR157 4.4 34.8 1.0
CZ B:TYR157 4.4 34.0 1.0
CD1 B:TYR157 4.5 34.0 1.0
CD2 B:LEU153 4.5 31.4 1.0
CG2 B:VAL142 4.5 31.2 1.0
CZ B:TYR161 4.6 30.1 1.0
CE2 B:TYR157 4.6 34.9 1.0
CG B:TYR157 4.7 34.4 1.0
CD2 B:TYR157 4.7 33.5 1.0
OH B:TYR146 4.8 28.2 1.0
CE2 B:TYR161 4.9 29.1 1.0
OH B:TYR157 5.0 35.5 1.0
CE1 B:TYR146 5.0 26.9 1.0

Reference:

S.Redenti, I.Marcovich, T.De Vita, C.Perez, R.De Zorzi, N.Demitri, D.I.Perez, G.Bottegoni, P.Bisignano, M.Bissaro, S.Moro, A.Martinez, P.Storici, G.Spalluto, A.Cavalli, S.Federico. A Triazolotriazine-Based Dual Gsk-3 Beta /Ck-1 Delta Ligand As A Potential Neuroprotective Agent Presenting Two Different Mechanisms of Enzymatic Inhibition. Chemmedchem V. 14 310 2019.
ISSN: ESSN 1860-7187
PubMed: 30548443
DOI: 10.1002/CMDC.201800778
Page generated: Sat Dec 12 13:03:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy