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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;

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;

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

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:
probe atom residue distance (Å) B Occ
A:F401

b:28.4
occ:1.00
 F1 A:SKE401 0.0 28.4 1.0
C11 A:SKE401 1.3 28.6 1.0
C12 A:SKE401 2.3 33.9 1.0
C10 A:SKE401 2.4 28.7 1.0
C9 A:SKE401 2.8 28.0 1.0
O3 A:SKE401 3.1 27.9 1.0
O A:HOH563 3.2 28.5 1.0
OD1 A:ASP162 3.4 27.6 1.0
C13 A:SKE401 3.6 35.5 1.0
CD1 A:LEU151 3.6 18.2 1.0
C15 A:SKE401 3.6 35.7 1.0
CB A:ALA161 3.7 17.4 1.0
CG A:ASP162 3.7 27.0 1.0
OD2 A:ASP162 3.7 32.4 1.0
N6 A:SKE401 3.8 21.5 1.0
C14 A:SKE401 4.1 37.6 1.0
CD2 A:LEU151 4.1 21.3 1.0
CG A:LEU151 4.2 16.9 1.0
O A:HOH617 4.2 31.4 1.0
N5 A:SKE401 4.4 23.4 1.0
N A:ASP162 4.8 16.6 1.0
F2 A:SKE401 4.8 34.5 1.0
C1 A:SKE401 4.8 23.1 1.0
CB A:ASP162 4.8 21.8 1.0
CA A:ALA161 5.0 16.7 1.0

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

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:
probe atom residue distance (Å) B Occ
A:F401

b:34.5
occ:1.00
 F2 A:SKE401 0.0 34.5 1.0
C15 A:SKE401 1.3 35.7 1.0
C14 A:SKE401 2.3 37.6 1.0
C10 A:SKE401 2.4 28.7 1.0
C9 A:SKE401 3.0 28.0 1.0
N5 A:SKE401 3.1 23.4 1.0
N6 A:SKE401 3.3 21.5 1.0
CB A:VAL38 3.4 20.9 1.0
CG1 A:VAL38 3.5 24.1 1.0
C13 A:SKE401 3.6 35.5 1.0
CG2 A:VAL38 3.6 26.7 1.0
C11 A:SKE401 3.6 28.6 1.0
CD1 A:ILE30 3.9 30.6 1.0
O3 A:SKE401 3.9 27.9 1.0
CG1 A:ILE30 3.9 35.4 1.0
C12 A:SKE401 4.1 33.9 1.0
C2 A:SKE401 4.2 21.3 1.0
C8 A:SKE401 4.2 27.8 1.0
C1 A:SKE401 4.5 23.1 1.0
F1 A:SKE401 4.8 28.4 1.0
N3 A:SKE401 4.9 23.8 1.0
CA A:VAL38 4.9 23.9 1.0
C3 A:SKE401 4.9 25.9 1.0
N2 A:SKE401 5.0 18.6 1.0
N A:GLY31 5.0 34.1 1.0

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: Sun Dec 13 12:11:39 2020

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