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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;

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;

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

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:
probe atom residue distance (Å) B Occ
A:F402

b:33.7
occ:1.00
FAF A:DKI402 0.0 33.7 1.0
CAU A:DKI402 1.3 31.6 1.0
CAI A:DKI402 2.3 34.1 1.0
CAZ A:DKI402 2.3 28.5 1.0
NAQ A:DKI402 2.8 26.2 1.0
CB A:VAL38 3.1 31.8 1.0
CA A:GLY31 3.2 42.3 1.0
CG2 A:VAL38 3.2 35.4 1.0
CAS A:DKI402 3.5 28.7 1.0
CAV A:DKI402 3.6 27.4 1.0
CAH A:DKI402 3.6 32.6 1.0
CG1 A:VAL38 3.6 29.9 1.0
O A:HOH633 3.6 32.7 1.0
C A:GLY31 3.7 43.5 1.0
N A:GLY31 3.7 38.4 1.0
O A:ILE30 3.9 40.4 1.0
C A:ILE30 4.0 36.3 1.0
N A:LYS32 4.1 42.1 1.0
SAE A:DKI402 4.1 27.9 1.0
CAJ A:DKI402 4.1 27.2 1.0
O A:GLY31 4.2 41.7 1.0
CG1 A:ILE30 4.4 31.4 1.0
NBA A:DKI402 4.4 27.5 1.0
CA A:VAL38 4.5 34.3 1.0
NAP A:DKI402 4.6 27.5 1.0
FAG A:DKI402 4.7 29.1 1.0
O A:HOH667 4.8 37.4 1.0
O A:HOH579 4.8 42.9 1.0
CD1 A:ILE30 4.9 29.0 1.0
N A:VAL38 4.9 33.6 1.0
O A:VAL38 4.9 32.3 1.0
N A:GLY33 4.9 48.9 1.0
C A:LYS32 4.9 47.5 1.0
O A:HOH513 5.0 32.1 1.0
CA A:LYS32 5.0 47.4 1.0

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

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:
probe atom residue distance (Å) B Occ
A:F402

b:29.1
occ:1.00
FAG A:DKI402 0.0 29.1 1.0
CAV A:DKI402 1.3 27.4 1.0
CAZ A:DKI402 2.3 28.5 1.0
CAJ A:DKI402 2.3 27.2 1.0
NAQ A:DKI402 2.6 26.2 1.0
CAS A:DKI402 3.4 28.7 1.0
CB A:ALA161 3.4 26.6 1.0
O A:ALA148 3.6 26.2 1.0
CAU A:DKI402 3.6 31.6 1.0
CAH A:DKI402 3.6 32.6 1.0
CD2 A:LEU151 3.7 24.0 1.0
CD1 A:LEU151 3.7 25.1 1.0
SAE A:DKI402 3.7 27.9 1.0
O A:HOH513 3.8 32.1 1.0
CG A:LEU151 3.9 24.9 1.0
CAI A:DKI402 4.1 34.1 1.0
OD1 A:ASN149 4.1 24.7 1.0
CA A:ASN149 4.2 19.4 1.0
O A:HOH633 4.2 32.7 1.0
NBA A:DKI402 4.3 27.5 1.0
O A:HOH667 4.6 37.4 1.0
C A:ALA148 4.6 23.2 1.0
FAF A:DKI402 4.7 33.7 1.0
CA A:ALA161 4.7 25.6 1.0
CB A:ASP162 4.7 28.5 1.0
N A:ASP162 4.7 24.9 1.0
C A:ALA161 4.7 27.3 1.0
C A:ASN149 4.8 23.6 1.0
NAP A:DKI402 4.8 27.5 1.0
N A:ASN149 4.9 20.1 1.0
CG A:ASN149 5.0 23.0 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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