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Fluorine in PDB 4qmp: MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide
Enzymatic activity of MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide
All present enzymatic activity of MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide:
2.7.11.1;
2.7.11.1;
Protein crystallography data
The structure of MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide, PDB code: 4qmp
was solved by
S.H.Olesen,
C.Watts,
J.-Y.Zhu,
E.Schonbrunn,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 19.63 / 2.00 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 99.440, 57.450, 61.540, 90.00, 93.66, 90.00 |
| R / Rfree (%) | 17.7 / 22.8 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide
(pdb code 4qmp). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide, PDB code: 4qmp:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide, PDB code: 4qmp:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 4qmp
Go back to
Fluorine Binding Sites List in 4qmp
Fluorine binding site 1 out
of 2 in the MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 4qmp
Go back to
Fluorine Binding Sites List in 4qmp
Fluorine binding site 2 out
of 2 in the MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of MST3 in Complex with CDK1/2 Inhibitor III, 5-Amino-3-{[4- (Aminosulfonyl)Phenyl]Amino}-N-(2,6-Difluorophenyl)-1H-1,2,4- Triazole-1-Carbothioamide within 5.0Å range:
|
Reference:
S.H.Olesen,
J.Y.Zhu,
M.P.Martin,
E.Schonbrunn.
Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115
Page generated: Thu Aug 1 05:20:58 2024
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115
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