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Chlorine in PDB 6b8j: Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor

Enzymatic activity of Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor

All present enzymatic activity of Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor, PDB code: 6b8j was solved by D.E.Bussiere, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.747, 65.070, 57.336, 90.00, 100.53, 90.00
R / Rfree (%) 21.2 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor (pdb code 6b8j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor, PDB code: 6b8j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6b8j

Go back to Chlorine Binding Sites List in 6b8j
Chlorine binding site 1 out of 2 in the Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:23.1
occ:1.00
 CL1 A:65C502 0.0 23.1 1.0
C19 A:65C502 1.7 25.4 1.0
C18 A:65C502 2.7 22.4 1.0
C20 A:65C502 2.7 23.9 1.0
O A:HOH606 3.3 32.0 1.0
CD2 A:PHE67 3.7 45.3 1.0
CB A:ASP200 3.7 28.7 1.0
CG A:PHE67 3.7 47.4 1.0
CG A:ASP200 3.9 28.5 1.0
C17 A:65C502 4.0 24.6 1.0
CB A:PHE67 4.0 48.0 1.0
C21 A:65C502 4.0 25.2 1.0
OD2 A:ASP200 4.1 28.3 1.0
CE2 A:PHE67 4.3 45.3 1.0
OD1 A:ASP200 4.3 27.1 1.0
CD1 A:PHE67 4.3 47.2 1.0
CA A:ASP200 4.4 28.2 1.0
SG A:CYS199 4.4 20.1 1.0
OD1 A:ASN186 4.4 24.1 1.0
C16 A:65C502 4.5 25.0 1.0
CG2 A:VAL70 4.5 43.8 1.0
N A:ASP200 4.7 23.8 1.0
CD A:LYS85 4.7 49.2 1.0
CZ A:PHE67 4.8 44.7 1.0
O A:HOH632 4.8 32.0 1.0
O A:HOH643 4.8 32.8 1.0
CE1 A:PHE67 4.8 45.8 1.0

Chlorine binding site 2 out of 2 in 6b8j

Go back to Chlorine Binding Sites List in 6b8j
Chlorine binding site 2 out of 2 in the Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Structure of Human Glycogen Synthase Kinase Beta with A Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:27.3
occ:1.00
 CL A:65C502 0.0 27.3 1.0
C17 A:65C502 1.8 24.6 1.0
C18 A:65C502 2.7 22.4 1.0
C16 A:65C502 2.7 25.0 1.0
C5 A:65C502 3.1 24.3 1.0
C3 A:65C502 3.3 25.8 1.0
C4 A:65C502 3.4 25.8 1.0
CG2 A:ILE62 3.4 40.6 1.0
N1 A:65C502 3.6 27.5 1.0
N A:GLY63 3.6 44.4 1.0
CA A:GLY63 3.6 42.0 1.0
CZ A:PHE67 3.6 44.7 1.0
N A:65C502 3.7 24.2 1.0
CB A:VAL70 3.9 44.5 1.0
C19 A:65C502 4.0 25.4 1.0
N2 A:65C502 4.0 27.0 1.0
C A:ILE62 4.0 41.1 1.0
C21 A:65C502 4.0 25.2 1.0
CE1 A:PHE67 4.0 45.8 1.0
CB A:ILE62 4.1 40.3 1.0
C1 A:65C502 4.2 27.4 1.0
C A:GLY63 4.2 43.7 1.0
C2 A:65C502 4.3 27.5 1.0
O A:ILE62 4.3 42.0 1.0
O A:GLY63 4.4 44.6 1.0
CG1 A:VAL70 4.4 44.9 1.0
C15 A:65C502 4.4 25.0 1.0
CE2 A:PHE67 4.4 45.3 1.0
CG2 A:VAL70 4.4 43.8 1.0
C20 A:65C502 4.5 23.9 1.0
CA A:ILE62 4.7 38.3 1.0
C6 A:65C502 4.8 23.6 1.0
O A:VAL70 4.9 43.0 1.0

Reference:

A.S.Wagman, R.S.Boyce, S.P.Brown, E.Fang, D.Goff, J.M.Jansen, V.P.Le, B.H.Levine, S.C.Ng, Z.J.Ni, J.M.Nuss, K.B.Pfister, S.Ramurthy, P.A.Renhowe, D.B.Ring, W.Shu, S.Subramanian, X.A.Zhou, C.M.Shafer, S.D.Harrison, K.W.Johnson, D.E.Bussiere. Synthesis, Binding Mode, and Antihyperglycemic Activity of Potent and Selective (5-Imidazol-2-Yl-4-Phenylpyrimidin-2-Yl)[2-(2-Pyridylamino) Ethyl]Amine Inhibitors of Glycogen Synthase Kinase 3. J. Med. Chem. V. 60 8482 2017.
ISSN: ISSN 1520-4804
PubMed: 29016121
DOI: 10.1021/ACS.JMEDCHEM.7B00922
Page generated: Fri Jul 26 22:35:48 2024

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