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Fluorine in PDB 4g16: Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile

Enzymatic activity of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile

All present enzymatic activity of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile, PDB code: 4g16 was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 57.153, 57.153, 223.431, 90.00, 90.00, 120.00
R / Rfree (%) 23.7 / 25

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile (pdb code 4g16). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile, PDB code: 4g16:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4g16

Go back to Fluorine Binding Sites List in 4g16
Fluorine binding site 1 out of 3 in the Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.1
occ:1.00
 F1 A:0VM401 0.0 63.1 1.0
C5 A:0VM401 1.4 62.8 1.0
F2 A:0VM401 2.2 63.9 1.0
F3 A:0VM401 2.2 64.7 1.0
C3 A:0VM401 2.4 60.1 1.0
O1 A:0VM401 2.7 54.4 1.0
C4 A:0VM401 2.9 56.9 1.0
C2 A:0VM401 3.7 58.7 1.0
N A:GLY50 4.0 60.8 1.0
C15 A:0VM401 4.1 50.8 1.0
O A:THR332 4.2 54.8 1.0
CA A:PRO333 4.2 56.6 1.0
N5 A:0VM401 4.3 58.6 1.0
CB A:ILE49 4.3 49.8 1.0
CB A:PRO333 4.3 55.7 1.0
CA A:ILE49 4.6 52.3 1.0
N A:PRO333 4.6 56.4 1.0
C A:THR332 4.6 56.1 1.0
CG2 A:ILE49 4.7 48.8 1.0
C16 A:0VM401 4.8 48.3 1.0
C1 A:0VM401 4.9 59.1 1.0
C A:ILE49 4.9 56.2 1.0
CA A:GLY50 4.9 67.2 1.0
CD A:PRO333 5.0 55.9 1.0

Fluorine binding site 2 out of 3 in 4g16

Go back to Fluorine Binding Sites List in 4g16
Fluorine binding site 2 out of 3 in the Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.7
occ:1.00
 F3 A:0VM401 0.0 64.7 1.0
C5 A:0VM401 1.4 62.8 1.0
F1 A:0VM401 2.2 63.1 1.0
F2 A:0VM401 2.2 63.9 1.0
C3 A:0VM401 2.3 60.1 1.0
C2 A:0VM401 2.7 58.7 1.0
C4 A:0VM401 3.6 56.9 1.0
C1 A:0VM401 4.1 59.1 1.0
O1 A:0VM401 4.2 54.4 1.0
N5 A:0VM401 4.7 58.6 1.0
C6 A:0VM401 4.9 59.4 1.0
CB A:PRO331 4.9 55.7 1.0

Fluorine binding site 3 out of 3 in 4g16

Go back to Fluorine Binding Sites List in 4g16
Fluorine binding site 3 out of 3 in the Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of CK1G3 with 2-[(4-{[3-(Trifluoromethyl)PYRIDIN2- Yl]Oxy}Phenyl)Amino]-1H-Benzimidazole-6-Carbonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:63.9
occ:1.00
 F2 A:0VM401 0.0 63.9 1.0
C5 A:0VM401 1.4 62.8 1.0
F1 A:0VM401 2.2 63.1 1.0
F3 A:0VM401 2.2 64.7 1.0
C3 A:0VM401 2.3 60.1 1.0
O A:THR332 3.0 54.8 1.0
C2 A:0VM401 3.2 58.7 1.0
C4 A:0VM401 3.3 56.9 1.0
O1 A:0VM401 3.5 54.4 1.0
CB A:PRO331 3.6 55.7 1.0
C A:THR332 3.7 56.1 1.0
N A:THR332 3.9 55.3 1.0
N A:PRO333 4.3 56.4 1.0
C A:PRO331 4.4 55.0 1.0
CA A:PRO331 4.4 55.7 1.0
CA A:THR332 4.4 56.4 1.0
CA A:PRO333 4.5 56.6 1.0
C1 A:0VM401 4.5 59.1 1.0
N5 A:0VM401 4.5 58.6 1.0
C15 A:0VM401 4.8 50.8 1.0
CG A:PRO331 4.9 55.7 1.0
CD A:PRO333 5.0 55.9 1.0

Reference:

Z.Hua, X.Huang, H.Bregman, N.Chakka, E.F.Dimauro, E.M.Doherty, J.Goldstein, H.Gunaydin, H.Huang, S.Mercede, J.Newcomb, V.F.Patel, S.M.Turci, J.Yan, C.Wilson, M.W.Martin. 2-Phenylamino-6-Cyano-1H-Benzimidazole-Based Isoform Selective Casein Kinase 1 Gamma (CK1G)Inhibitors Bioorg.Med.Chem.Lett. V. 22 5392 2012.
ISSN: ISSN 0960-894X
PubMed: 22877629
DOI: 10.1016/J.BMCL.2012.07.046
Page generated: Thu Aug 1 01:44:40 2024

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