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Fluorine in PDB 4ise: Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide

Enzymatic activity of Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide

All present enzymatic activity of Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide:
2.7.1.2;

Protein crystallography data

The structure of Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide, PDB code: 4ise was solved by D.Hosfield, R.J.Skene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.64 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.483, 77.646, 119.274, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 22.7

Other elements in 4ise:

The structure of Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide also contains other interesting chemical elements:

Iodine (I) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide (pdb code 4ise). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide, PDB code: 4ise:

Fluorine binding site 1 out of 1 in 4ise

Go back to Fluorine Binding Sites List in 4ise
Fluorine binding site 1 out of 1 in the Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Glucokinase in Complex with Novel Activator (2S)-3-Cyclohexyl-2- (6-Fluoro-4-Oxoquinazolin-3(4H)-Yl)-N-(1,3-Thiazol-2-Yl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:43.5
occ:1.00
 F1 A:1FW501 0.0 43.5 1.0
C2 A:1FW501 1.3 38.6 1.0
C28 A:1FW501 2.4 36.7 1.0
C3 A:1FW501 2.4 38.2 1.0
CA A:GLN98 3.1 48.3 1.0
N A:GLN98 3.1 50.8 1.0
OE1 A:GLN98 3.3 50.5 1.0
CD A:GLN98 3.4 51.3 1.0
NE2 A:GLN98 3.6 51.5 1.0
C27 A:1FW501 3.6 34.8 1.0
C4 A:1FW501 3.6 36.9 1.0
C A:GLN98 3.8 43.6 1.0
CD1 A:TRP99 3.9 36.8 1.0
N A:TRP99 4.0 38.8 1.0
C5 A:1FW501 4.1 34.4 1.0
NE1 A:TRP99 4.1 37.0 1.0
CB A:GLN98 4.2 50.6 1.0
CG A:GLN98 4.3 51.3 1.0
C A:GLY97 4.4 54.3 1.0
N A:GLY97 4.5 56.8 1.0
CG A:TRP99 4.5 36.2 1.0
OH A:TYR214 4.6 24.8 1.0
O A:GLN98 4.8 43.8 1.0
CE2 A:TRP99 4.8 36.4 1.0
C25 A:1FW501 4.9 32.3 1.0
CA A:GLY97 4.9 55.7 1.0

Reference:

Z.S.Cheruvallath, S.L.Gwaltney, M.Sabat, M.Tang, J.Feng, H.Wang, J.Miura, P.Guntupalli, A.Jennings, D.Hosfield, B.Lee, Y.Wu. Design, Synthesis and Sar of Novel Glucokinase Activators. Bioorg.Med.Chem.Lett. V. 23 2166 2013.
ISSN: ISSN 0960-894X
PubMed: 23434031
DOI: 10.1016/J.BMCL.2013.01.093
Page generated: Thu Aug 1 02:33:35 2024

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