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Chlorine in PDB 4qmm: MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium
Enzymatic activity of MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium
All present enzymatic activity of MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium:
2.7.11.1;
2.7.11.1;
Protein crystallography data
The structure of MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium, PDB code: 4qmm
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) | 19.89 / 1.85 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 99.653, 58.636, 61.789, 90.00, 94.11, 90.00 |
| R / Rfree (%) | 14.1 / 19.8 |
Chlorine Binding Sites:
The binding sites of Chlorine atom in the MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium
(pdb code 4qmm). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium, PDB code: 4qmm:
In total only one binding site of Chlorine was determined in the MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium, PDB code: 4qmm:
Chlorine binding site 1 out of 1 in 4qmm
Go back to
Chlorine Binding Sites List in 4qmm
Chlorine binding site 1 out
of 1 in the MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of MST3 in Complex with at-9283, 4-[(2-{4-[(Cyclopropylcarbamoyl)Amino]- 1H-Pyrazol-3-Yl}-1H-Benzimidazol-6-Yl)Methyl]Morpholin-4-Ium 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: Sat Dec 12 11:05:45 2020
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115
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