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Sodium in PDB 7t78: Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate
Enzymatic activity of Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate
All present enzymatic activity of Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate:
2.7.1.1;
2.7.1.1;
Protein crystallography data
The structure of Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate, PDB code: 7t78
was solved by
J.K.Muckelbauer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 43.83 / 2.40 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 76.37, 83.7, 84.97, 90, 100.38, 90 |
| R / Rfree (%) | 18.5 / 22.2 |
Sodium Binding Sites:
The binding sites of Sodium atom in the Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate
(pdb code 7t78). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 2 binding sites of Sodium where determined in the Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate, PDB code: 7t78:
Jump to Sodium binding site number: 1; 2;
In total 2 binding sites of Sodium where determined in the Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate, PDB code: 7t78:
Jump to Sodium binding site number: 1; 2;
Sodium binding site 1 out of 2 in 7t78
Go back to
Sodium Binding Sites List in 7t78
Sodium binding site 1 out
of 2 in the Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate within 5.0Å range:
|
Sodium binding site 2 out of 2 in 7t78
Go back to
Sodium Binding Sites List in 7t78
Sodium binding site 2 out
of 2 in the Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Sodium with other atoms in the Na binding
site number 2 of Crystal Structure of Glucokinase (Hexokinase 4) Complexed with Ligand Diethyl ({2-[3-(4-Methanesulfonylpheno Xy)-5-{[(2S)-1-Methoxypropan- 2-Yl]Oxy}Benzamido]-1,3-Thiaz Ol-4-Yl}Methyl)Phosphonate within 5.0Å range:
|
Reference:
Y.Shi,
Y.Wang,
W.Meng,
R.P.Brigance,
D.E.Ryono,
S.Bolton,
H.Zhang,
S.Chen,
R.Smirk,
S.Tao,
J.A.Tino,
K.N.Williams,
R.Sulsky,
L.Nielsen,
B.Ellsworth,
M.K.Y.Wong,
J.H.Sun,
L.W.Leith,
D.Sun,
D.R.Wu,
A.Gupta,
R.Rampulla,
A.Mathur,
B.C.Chen,
A.Wang,
H.G.Fuentes-Catanio,
L.Kunselman,
M.Cap,
J.Zalaznick,
X.Ma,
H.Liu,
J.R.Taylor,
R.Zebo,
B.Jones,
S.Kalinowski,
J.Swartz,
A.Staal,
K.O'malley,
L.Kopcho,
J.K.Muckelbauer,
S.R.Krystek Jr.,
S.A.Spronk,
J.Marcinkeviciene,
G.Everlof,
X.Q.Chen,
C.Xu,
Y.X.Li,
R.A.Langish,
Y.Yang,
Q.Wang,
K.Behnia,
A.Fura,
E.B.Janovitz,
N.Pannacciulli,
S.Griffen,
B.A.Zinker,
J.Krupinski,
M.Kirby,
J.Whaley,
R.Zahler,
J.C.Barrish,
J.A.Robl,
P.T.W.Cheng.
Discovery of A Partial Glucokinase Activator Clinical Candidate: Diethyl ((3-(3-((5-(Azetidine-1-Carbonyl)Pyrazin-2-Yl)Oxy) -5-Isopropoxybenzamido)-1 H -Pyrazol-1-Yl)Methyl)Phosphonate (Bms-820132). J.Med.Chem. V. 65 4291 2022.
ISSN: ISSN 0022-2623
PubMed: 35179904
DOI: 10.1021/ACS.JMEDCHEM.1C02110
Page generated: Fri Apr 7 16:30:34 2023
ISSN: ISSN 0022-2623
PubMed: 35179904
DOI: 10.1021/ACS.JMEDCHEM.1C02110
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