Atomistry » Chlorine » PDB 6v4s-6vcg » 6v6l
Atomistry »
  Chlorine »
    PDB 6v4s-6vcg »
      6v6l »

Chlorine in PDB 6v6l: Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One

Enzymatic activity of Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One

All present enzymatic activity of Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One, PDB code: 6v6l was solved by D.E.Bussiere, E.Fang, W.Shu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.17 / 2.19
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 55.080, 64.760, 58.250, 90.00, 100.13, 90.00
R / Rfree (%) 20.3 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One (pdb code 6v6l). 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 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One, PDB code: 6v6l:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6v6l

Go back to Chlorine Binding Sites List in 6v6l
Chlorine binding site 1 out of 2 in the Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One


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 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:28.4
occ:1.00
 CL1 A:QQA501 0.0 28.4 1.0
C27 A:QQA501 1.8 26.2 1.0
C26 A:QQA501 2.7 25.9 1.0
C19 A:QQA501 2.8 27.1 1.0
C17 A:QQA501 3.1 25.8 1.0
C32 A:QQA501 3.3 28.9 1.0
N20 A:QQA501 3.4 29.4 1.0
C16 A:QQA501 3.4 26.9 1.0
N A:GLY63 3.5 37.8 1.0
CG2 A:ILE62 3.5 37.5 1.0
CA A:GLY63 3.6 40.6 1.0
CZ A:PHE67 3.9 40.3 1.0
CB A:ILE62 3.9 36.3 1.0
C A:ILE62 4.0 40.2 1.0
CB A:VAL70 4.0 25.8 1.0
N18 A:QQA501 4.0 22.9 1.0
C25 A:QQA501 4.0 25.7 1.0
C23 A:QQA501 4.1 28.6 1.0
C A:GLY63 4.2 43.7 1.0
C28 A:QQA501 4.2 29.9 1.0
CE1 A:PHE67 4.3 38.3 1.0
O A:GLY63 4.3 41.2 1.0
O A:ILE62 4.4 37.7 1.0
C15 A:QQA501 4.4 24.1 1.0
C31 A:QQA501 4.5 29.9 1.0
CG2 A:VAL70 4.5 25.2 1.0
CG1 A:VAL70 4.5 25.2 1.0
C24 A:QQA501 4.6 27.7 1.0
CA A:ILE62 4.6 37.7 1.0
N30 A:QQA501 4.6 31.0 1.0
C5 A:QQA501 4.6 25.1 1.0
CE2 A:PHE67 4.6 42.0 1.0
O36 A:QQA501 4.8 29.7 1.0
C6 A:QQA501 4.8 26.1 1.0
C11 A:QQA501 4.9 22.1 1.0
O A:VAL70 4.9 26.1 1.0
C29 A:QQA501 4.9 30.2 1.0

Chlorine binding site 2 out of 2 in 6v6l

Go back to Chlorine Binding Sites List in 6v6l
Chlorine binding site 2 out of 2 in the Co-Structure of Human Glycogen Synthase Kinase Beta with 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One


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 1-(6-((2-((6- Amino-5-Nitropyridin-2-Yl)Amino)Ethyl)Amino)-2-(2,4-Dichlorophenyl) Pyridin-3-Yl)-4-Methylpiperazin-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl501

b:26.1
occ:1.00
 CL2 A:QQA501 0.0 26.1 1.0
C25 A:QQA501 1.8 25.7 1.0
C26 A:QQA501 2.7 25.9 1.0
C24 A:QQA501 2.8 27.7 1.0
CD2 A:PHE67 3.6 41.4 1.0
CB A:ASP200 3.7 21.4 1.0
O21 A:QQA501 3.7 24.6 1.0
CG A:PHE67 3.8 38.6 1.0
O A:HOH719 3.8 40.7 1.0
CG A:ASP200 3.9 33.8 1.0
C27 A:QQA501 4.0 26.2 1.0
OD1 A:ASN186 4.0 26.9 1.0
C23 A:QQA501 4.0 28.6 1.0
CB A:PHE67 4.0 39.2 1.0
OD2 A:ASP200 4.1 44.7 1.0
CE2 A:PHE67 4.1 42.0 1.0
CD1 A:PHE67 4.4 37.7 1.0
OD1 A:ASP200 4.4 34.9 1.0
SG A:CYS199 4.5 21.9 1.0
C19 A:QQA501 4.5 27.1 1.0
NZ A:LYS85 4.6 26.2 1.0
CA A:ASP200 4.7 22.1 1.0
CG2 A:VAL70 4.7 25.2 1.0
CZ A:PHE67 4.7 40.3 1.0
N12 A:QQA501 4.8 26.2 1.0
C6 A:QQA501 4.8 26.1 1.0
CD A:LYS85 4.9 25.2 1.0
CE1 A:PHE67 4.9 38.3 1.0

Reference:

S.Ramurthy, K.B.Pfister, R.S.Boyce, S.P.Brown, A.Q.Costales, M.Desai, E.Fang, B.H.Levine, S.C.Ng, J.M.Nuss, D.B.Ring, C.M.Shafer, W.Shu, S.Subramanian, A.S.Wagman, H.Wang, D.E.Bussiere. Discovery and Optimization of Novel Pyridines As Highly Potent and Selective Glycogen Synthase Kinase 3 Inhibitors To Be Published.
Page generated: Mon Jul 29 16:08:08 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy