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Fluorine in PDB 4qmu: MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide
Enzymatic activity of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide
All present enzymatic activity of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide:
2.7.11.1;
2.7.11.1;
Protein crystallography data
The structure of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide, PDB code: 4qmu
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) | 19.62 / 1.55 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 47.688, 54.811, 60.518, 90.00, 111.78, 90.00 |
| R / Rfree (%) | 17.8 / 20.6 |
Other elements in 4qmu:
The structure of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide also contains other interesting chemical elements:
| Magnesium | (Mg) | 1 atom |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide
(pdb code 4qmu). 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 Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide, PDB code: 4qmu:
Jump to Fluorine binding site number: 1; 2;
In total 2 binding sites of Fluorine where determined in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide, PDB code: 4qmu:
Jump to Fluorine binding site number: 1; 2;
Fluorine binding site 1 out of 2 in 4qmu
Go back to
Fluorine Binding Sites List in 4qmu
Fluorine binding site 1 out
of 2 in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide
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 Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide within 5.0Å range:
|
Fluorine binding site 2 out of 2 in 4qmu
Go back to
Fluorine Binding Sites List in 4qmu
Fluorine binding site 2 out
of 2 in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide
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 Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide 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 05:21:41 2024
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115
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