Chlorine in PDB 7oy5: Crystal Structure of GSK3BETA in Complex with ARN25068

Enzymatic activity of Crystal Structure of GSK3BETA in Complex with ARN25068

All present enzymatic activity of Crystal Structure of GSK3BETA in Complex with ARN25068:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of GSK3BETA in Complex with ARN25068, PDB code: 7oy5 was solved by S.K.Tripathi, B.Balboni, S.Demuro, R.Dimartino, B.Giabbai, P.Storici, J.Ortega, S.Girotto, A.Cavalli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.29 / 2.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 82.57, 86.07, 178.59, 90, 90, 90
R / Rfree (%) 21.9 / 26

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of GSK3BETA in Complex with ARN25068 (pdb code 7oy5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of GSK3BETA in Complex with ARN25068, PDB code: 7oy5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7oy5

Go back to Chlorine Binding Sites List in 7oy5
Chlorine binding site 1 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


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 GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:64.8
occ:1.00
 C18 A:39I401 3.2 73.8 1.0
NZ A:LYS85 3.5 73.6 1.0
C16 A:39I401 3.6 75.3 1.0
CB A:ASP200 3.6 56.8 1.0
OD1 A:ASP200 3.9 59.5 1.0
CD A:LYS85 3.9 64.3 1.0
CG A:ASP200 3.9 59.8 1.0
C17 A:39I401 4.0 66.4 1.0
CA A:ASP200 4.1 56.0 1.0
CE A:LYS85 4.1 68.0 1.0
O A:HOH528 4.2 57.5 1.0
C6 A:39I401 4.4 35.6 1.0
N A:ASP200 4.5 53.8 1.0
C14 A:39I401 4.5 69.9 1.0
OD2 A:ASP200 4.6 68.8 1.0
C8 A:39I401 4.7 36.3 1.0
CG2 A:VAL70 4.8 56.7 1.0
C13 A:39I401 4.8 60.8 1.0
CZ A:PHE67 4.8 91.1 1.0
CE2 A:PHE67 4.9 101.7 1.0
OD1 A:ASN186 4.9 40.5 1.0
SG A:CYS199 4.9 42.0 1.0
CE1 A:PHE67 5.0 98.5 1.0
CG A:LYS85 5.0 60.3 1.0

Chlorine binding site 2 out of 6 in 7oy5

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Chlorine binding site 2 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:64.3
occ:1.00
 OG1 A:THR138 3.3 36.0 1.0
CG2 A:THR138 3.7 35.5 1.0
CB A:THR138 3.8 37.5 1.0
O A:GLN185 4.0 41.1 1.0
CB A:TYR140 4.2 51.4 1.0
CA A:GLN185 4.2 48.5 1.0
CB A:GLN185 4.3 56.0 1.0
CD2 A:TYR140 4.3 58.0 1.0
CD A:ARG141 4.4 61.1 1.0
CG A:ARG141 4.4 51.6 1.0
C A:GLN185 4.6 42.5 1.0
CG A:TYR140 4.6 53.1 1.0
CG A:GLN185 4.8 66.4 1.0
N1 A:39I401 4.8 41.4 1.0

Chlorine binding site 3 out of 6 in 7oy5

Go back to Chlorine Binding Sites List in 7oy5
Chlorine binding site 3 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:105.1
occ:1.00
 CB A:HIS381 3.1 52.3 1.0
N A:HIS381 3.1 50.4 1.0
CD2 A:HIS381 3.2 56.8 1.0
CG A:HIS381 3.4 55.7 1.0
O A:HOH524 3.6 41.4 1.0
CA A:HIS381 3.6 49.7 1.0
CB A:PRO380 3.8 49.2 1.0
CD A:PRO380 3.9 46.7 1.0
CG A:PRO380 3.9 49.1 1.0
CG A:PRO346 4.1 59.8 1.0
N A:PRO380 4.1 48.1 1.0
C A:PRO380 4.2 49.6 1.0
CD A:PRO346 4.2 59.7 1.0
CB A:PRO346 4.3 56.9 1.0
CA A:PRO380 4.3 50.1 1.0
NE2 A:HIS381 4.5 53.6 1.0
CB A:PRO379 4.8 46.3 1.0
C A:PRO379 4.8 49.8 1.0
O A:ARG344 4.8 58.5 1.0
ND1 A:HIS381 4.8 54.8 1.0
C A:HIS381 5.0 50.6 1.0

Chlorine binding site 4 out of 6 in 7oy5

Go back to Chlorine Binding Sites List in 7oy5
Chlorine binding site 4 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:54.0
occ:1.00
 OH A:TYR161 3.4 42.0 1.0
CG1 A:VAL142 4.1 44.9 1.0
OH A:TYR146 4.1 57.8 1.0
CD1 A:LEU153 4.3 71.8 1.0
CZ A:TYR161 4.5 42.9 1.0
CD1 A:TYR157 4.5 50.3 1.0
CE2 A:TYR161 4.6 38.4 1.0
CE1 A:TYR157 4.6 50.7 1.0
CG A:TYR157 4.6 46.6 1.0
CZ A:TYR157 4.8 50.9 1.0
CD2 A:TYR157 4.8 49.7 1.0
CE1 A:TYR146 4.8 53.1 1.0
CE2 A:TYR157 4.8 50.3 1.0
CZ A:TYR146 4.9 50.1 1.0
CG2 A:VAL142 4.9 41.2 1.0
CB A:PRO191 5.0 55.6 1.0

Chlorine binding site 5 out of 6 in 7oy5

Go back to Chlorine Binding Sites List in 7oy5
Chlorine binding site 5 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:60.0
occ:1.00
 OD1 B:ASP200 3.3 69.0 1.0
NZ B:LYS85 3.7 61.9 1.0
C16 B:39I401 3.8 58.9 1.0
CB B:ASP200 3.9 56.5 1.0
O B:HOH525 4.0 49.4 1.0
C8 B:39I401 4.0 36.1 1.0
CG B:ASP200 4.0 62.6 1.0
C18 B:39I401 4.1 52.0 1.0
C14 B:39I401 4.1 55.9 1.0
CA B:ASP200 4.1 52.3 1.0
CD B:LYS85 4.1 52.6 1.0
CE B:LYS85 4.3 56.5 1.0
N B:ASP200 4.4 41.1 1.0
C6 B:39I401 4.4 36.6 1.0
C17 B:39I401 4.5 48.9 1.0
C15 B:39I401 4.5 49.8 1.0
C13 B:39I401 4.7 47.5 1.0
SG B:CYS199 4.7 40.3 1.0
OD1 B:ASN186 4.9 36.9 1.0
CG2 B:VAL70 5.0 44.4 1.0

Chlorine binding site 6 out of 6 in 7oy5

Go back to Chlorine Binding Sites List in 7oy5
Chlorine binding site 6 out of 6 in the Crystal Structure of GSK3BETA in Complex with ARN25068


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of GSK3BETA in Complex with ARN25068 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl403

b:71.2
occ:1.00
 OG1 B:THR138 3.6 37.7 1.0
CG2 B:THR138 3.8 41.4 1.0
O B:GLN185 4.0 34.8 1.0
CB B:THR138 4.0 42.4 1.0
CB B:GLN185 4.2 43.5 1.0
CA B:GLN185 4.2 37.2 1.0
CD2 B:TYR140 4.3 57.7 1.0
CB B:TYR140 4.4 52.5 1.0
CG B:GLN185 4.5 52.8 1.0
C B:GLN185 4.6 35.2 1.0
CD B:ARG141 4.6 50.4 1.0
CG B:TYR140 4.7 54.1 1.0
CG B:ARG141 4.7 43.2 1.0
N1 B:39I401 4.8 61.5 1.0
C14 B:39I401 5.0 55.9 1.0

Reference:

S.Demuro, C.Sauvey, S.K.Tripathi, R.M.C.Di Martino, D.Shi, J.A.Ortega, D.Russo, B.Balboni, B.Giabbai, P.Storici, S.Girotto, R.Abagyan, A.Cavalli. ARN25068, A Versatile Starting Point Towards Triple Gsk-3 Beta /Fyn/DYRK1A Inhibitors to Tackle Tau-Related Neurological Disorders. Eur.J.Med.Chem. V. 229 14054 2022.
ISSN: ISSN 0223-5234
PubMed: 34959172
DOI: 10.1016/J.EJMECH.2021.114054
Page generated: Tue Apr 4 21:06:02 2023

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