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Atomistry » Fluorine » PDB 4q0e-4qrc » 4qmv | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Atomistry » Fluorine » PDB 4q0e-4qrc » 4qmv » |
Fluorine in PDB 4qmv: MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}AcetamideEnzymatic activity of MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide
All present enzymatic activity of MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide:
2.7.11.1; Protein crystallography data
The structure of MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide, PDB code: 4qmv
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:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide
(pdb code 4qmv). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide, PDB code: 4qmv: Jump to Fluorine binding site number: 1; 2; 3; Fluorine binding site 1 out of 3 in 4qmvGo back to Fluorine Binding Sites List in 4qmv
Fluorine binding site 1 out
of 3 in the MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide
Mono view Stereo pair view
Fluorine binding site 2 out of 3 in 4qmvGo back to Fluorine Binding Sites List in 4qmv
Fluorine binding site 2 out
of 3 in the MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide
Mono view Stereo pair view
Fluorine binding site 3 out of 3 in 4qmvGo back to Fluorine Binding Sites List in 4qmv
Fluorine binding site 3 out
of 3 in the MST3 in Complex with Pf-03814735, N-{2-[(1S,4R)-6-{[4- (Cyclobutylamino)-5-(Trifluoromethyl)Pyrimidin-2-Yl]Amino}-1,2,3,4- Tetrahydro-1,4-Epiminonaphthalen-9-Yl]-2-Oxoethyl}Acetamide
Mono view Stereo pair view
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.
Page generated: Thu Aug 1 05:22:00 2024
ISSN: ISSN 1860-7179 PubMed: 27135311 DOI: 10.1002/CMDC.201600115 |
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