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Fluorine in PDB 4twc: 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E

Enzymatic activity of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E

All present enzymatic activity of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E, PDB code: 4twc was solved by J.Bischof, L.Leban, M.Zaja, A.Grothey, B.Radunsky, O.Othersen, S.Strobl, D.Vitt, U.Knippschild, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.73 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.040, 134.721, 56.845, 90.00, 99.68, 90.00
R / Rfree (%) 16.3 / 20.5

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E (pdb code 4twc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E, PDB code: 4twc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4twc

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Fluorine binding site 1 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:31.7
occ:1.00
 F6 A:37J1007 0.0 31.7 1.0
C20 A:37J1007 1.4 27.0 1.0
F4 A:37J1007 2.1 30.8 1.0
F5 A:37J1007 2.2 34.9 1.0
C14 A:37J1007 2.4 18.7 1.0
C15 A:37J1007 3.2 18.0 1.0
C13 A:37J1007 3.2 20.2 1.0
O A:HOH1254 3.5 19.1 1.0
CD1 A:ILE23 3.5 24.6 1.0
CE A:MET80 3.7 17.1 0.5
CG A:MET82 3.8 21.9 1.0
CB A:LYS38 4.3 18.5 1.0
O A:HOH1247 4.3 20.5 1.0
OH A:TYR56 4.4 18.0 1.0
C16 A:37J1007 4.4 14.7 1.0
CD A:LYS38 4.4 22.8 1.0
C18 A:37J1007 4.5 17.4 1.0
CG1 A:ILE23 4.6 25.1 1.0
CB A:MET82 4.7 21.1 1.0
CG2 A:ILE23 4.8 21.7 1.0
CG A:LYS38 4.9 18.6 1.0
C17 A:37J1007 4.9 15.4 1.0
SD A:MET82 4.9 27.8 1.0

Fluorine binding site 2 out of 12 in 4twc

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Fluorine binding site 2 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:30.8
occ:1.00
 F4 A:37J1007 0.0 30.8 1.0
C20 A:37J1007 1.3 27.0 1.0
F6 A:37J1007 2.1 31.7 1.0
F5 A:37J1007 2.2 34.9 1.0
C14 A:37J1007 2.4 18.7 1.0
C15 A:37J1007 2.8 18.0 1.0
O A:HOH1254 3.0 19.1 1.0
O A:HOH1247 3.3 20.5 1.0
OH A:TYR56 3.4 18.0 1.0
C13 A:37J1007 3.6 20.2 1.0
CD1 A:ILE148 3.6 20.2 1.0
CB A:ILE148 3.8 18.2 1.0
O A:HOH1259 3.9 22.6 1.0
CD1 A:ILE23 4.1 24.6 1.0
C16 A:37J1007 4.2 14.7 1.0
CG1 A:ILE148 4.2 17.0 1.0
CG2 A:ILE148 4.3 20.0 1.0
N A:ASP149 4.4 17.8 1.0
CZ A:TYR56 4.5 19.4 1.0
C18 A:37J1007 4.7 17.4 1.0
CA A:ASP149 4.9 21.1 1.0
CG1 A:ILE23 4.9 25.1 1.0
C17 A:37J1007 4.9 15.4 1.0
O A:HOH1236 4.9 32.8 1.0
CA A:ILE148 5.0 16.1 1.0

Fluorine binding site 3 out of 12 in 4twc

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Fluorine binding site 3 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:34.9
occ:1.00
 F5 A:37J1007 0.0 34.9 1.0
C20 A:37J1007 1.3 27.0 1.0
F4 A:37J1007 2.2 30.8 1.0
F6 A:37J1007 2.2 31.7 1.0
C14 A:37J1007 2.4 18.7 1.0
C13 A:37J1007 2.7 20.2 1.0
OH A:TYR56 2.9 18.0 1.0
CZ A:TYR56 3.5 19.4 1.0
O A:HOH1254 3.6 19.1 1.0
C15 A:37J1007 3.6 18.0 1.0
CG A:MET82 3.7 21.9 1.0
CE A:MET82 3.8 24.8 1.0
CE1 A:TYR56 4.0 17.8 1.0
C18 A:37J1007 4.1 17.4 1.0
CE2 A:TYR56 4.1 20.6 1.0
CE A:MET80 4.2 17.1 0.5
CG A:PRO66 4.3 22.2 1.0
SD A:MET82 4.3 27.8 1.0
CB A:ILE148 4.4 18.2 1.0
CG2 A:ILE148 4.4 20.0 1.0
CB A:PRO66 4.4 20.4 1.0
CB A:MET82 4.4 21.1 1.0
C16 A:37J1007 4.7 14.7 1.0
C17 A:37J1007 4.9 15.4 1.0
CD1 A:TYR56 5.0 19.6 1.0

Fluorine binding site 4 out of 12 in 4twc

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Fluorine binding site 4 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:40.2
occ:1.00
 F1 A:37J1007 0.0 40.2 1.0
C12 A:37J1007 1.3 31.1 1.0
F3 A:37J1007 2.2 36.1 1.0
O3 A:37J1007 2.2 30.5 1.0
F2 A:37J1007 2.2 34.2 1.0
C7 A:37J1007 2.8 31.0 1.0
C8 A:37J1007 3.1 34.2 1.0
CD2 A:LEU92 3.1 20.1 1.0
CB A:PRO87 3.5 18.7 1.0
C A:ASP91 3.5 17.6 1.0
O A:ASP91 3.6 16.5 1.0
CG A:LEU92 3.6 18.2 1.0
N A:LEU92 3.6 17.3 1.0
CB A:ASP91 3.7 19.6 1.0
CA A:LEU92 3.7 18.6 1.0
CG A:PRO87 3.9 22.3 1.0
C6 A:37J1007 3.9 30.8 1.0
CB A:PHE95 4.2 20.9 1.0
CA A:ASP91 4.2 18.4 1.0
CB A:LEU92 4.3 18.3 1.0
C9 A:37J1007 4.3 32.0 1.0
CD1 A:LEU293 4.3 32.2 1.0
O A:HOH1488 4.5 59.9 1.0
C5 A:37J1007 4.5 27.0 1.0
O2 A:37J1007 4.6 24.4 1.0
CG A:PHE95 4.8 21.9 1.0
CD1 A:LEU92 4.9 17.9 1.0
CG A:ASP91 4.9 22.4 1.0
C11 A:37J1007 5.0 29.4 1.0
CA A:PRO87 5.0 16.9 1.0

Fluorine binding site 5 out of 12 in 4twc

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Fluorine binding site 5 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:34.2
occ:1.00
 F2 A:37J1007 0.0 34.2 1.0
C12 A:37J1007 1.4 31.1 1.0
O3 A:37J1007 2.2 30.5 1.0
F3 A:37J1007 2.2 36.1 1.0
F1 A:37J1007 2.2 40.2 1.0
CD1 A:LEU293 3.2 32.2 1.0
CG A:PRO87 3.3 22.3 1.0
C7 A:37J1007 3.5 31.0 1.0
CD2 A:LEU92 3.7 20.1 1.0
CB A:PRO87 3.7 18.7 1.0
O A:HOH1246 4.0 53.1 1.0
O2 A:37J1007 4.0 24.4 1.0
C8 A:37J1007 4.3 34.2 1.0
CE2 A:PHE295 4.4 25.8 1.0
C6 A:37J1007 4.4 30.8 1.0
C5 A:37J1007 4.5 27.0 1.0
CD A:PRO87 4.5 19.7 1.0
CD2 A:PHE295 4.5 29.4 1.0
CG A:LEU293 4.6 33.9 1.0
CG A:LEU92 4.7 18.2 1.0
CD2 A:LEU293 5.0 37.9 1.0

Fluorine binding site 6 out of 12 in 4twc

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Fluorine binding site 6 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1007

b:36.1
occ:1.00
 F3 A:37J1007 0.0 36.1 1.0
C12 A:37J1007 1.3 31.1 1.0
F1 A:37J1007 2.2 40.2 1.0
F2 A:37J1007 2.2 34.2 1.0
O3 A:37J1007 2.3 30.5 1.0
C7 A:37J1007 3.0 31.0 1.0
C8 A:37J1007 3.0 34.2 1.0
CD1 A:LEU293 3.4 32.2 1.0
CB A:PHE95 3.8 20.9 1.0
CG A:PHE95 3.9 21.9 1.0
CD1 A:PHE95 4.0 26.4 1.0
O A:HOH1488 4.2 59.9 1.0
C6 A:37J1007 4.3 30.8 1.0
C4' A:BOG1008 4.4 43.6 1.0
C9 A:37J1007 4.4 32.0 1.0
C2' A:BOG1008 4.4 64.2 1.0
CD2 A:LEU92 4.5 20.1 1.0
CD2 A:PHE95 4.6 23.6 1.0
O A:ASP91 4.7 16.5 1.0
CG A:LEU293 4.7 33.9 1.0
CE1 A:PHE95 4.8 25.6 1.0
CD2 A:LEU293 4.9 37.9 1.0
O2 A:37J1007 4.9 24.4 1.0
O A:HOH1468 4.9 48.7 1.0
C3' A:BOG1008 5.0 53.5 1.0

Fluorine binding site 7 out of 12 in 4twc

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Fluorine binding site 7 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1008

b:31.3
occ:1.00
 F6 B:37J1008 0.0 31.3 1.0
C20 B:37J1008 1.3 29.4 1.0
F5 B:37J1008 2.1 31.5 1.0
F4 B:37J1008 2.2 31.4 1.0
C14 B:37J1008 2.4 19.9 1.0
C13 B:37J1008 3.2 19.3 1.0
C15 B:37J1008 3.2 19.0 1.0
O B:HOH1205 3.6 19.4 1.0
CD1 B:ILE23 3.8 30.7 1.0
CG B:MET82 3.8 22.0 1.0
CE B:MET80 4.2 26.5 1.0
CB B:LYS38 4.3 20.6 1.0
CD B:LYS38 4.3 22.3 1.0
C16 B:37J1008 4.4 16.8 1.0
O B:HOH1250 4.4 17.8 1.0
C18 B:37J1008 4.4 17.7 1.0
OH B:TYR56 4.6 20.2 1.0
CB B:MET82 4.6 18.9 1.0
CG2 B:ILE23 4.7 27.8 1.0
CG1 B:ILE23 4.8 33.1 1.0
C17 B:37J1008 4.9 16.0 1.0
CG B:LYS38 4.9 21.2 1.0
CB B:ALA36 5.0 19.0 1.0

Fluorine binding site 8 out of 12 in 4twc

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Fluorine binding site 8 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1008

b:31.4
occ:1.00
 F4 B:37J1008 0.0 31.4 1.0
C20 B:37J1008 1.3 29.4 1.0
F5 B:37J1008 2.2 31.5 1.0
F6 B:37J1008 2.2 31.3 1.0
C14 B:37J1008 2.4 19.9 1.0
C15 B:37J1008 2.8 19.0 1.0
O B:HOH1205 2.8 19.4 1.0
O B:HOH1250 3.2 17.8 1.0
C13 B:37J1008 3.6 19.3 1.0
O B:HOH1414 3.7 27.4 1.0
OH B:TYR56 3.7 20.2 1.0
CD1 B:ILE148 3.8 22.6 1.0
CB B:ILE148 4.1 17.9 1.0
C16 B:37J1008 4.1 16.8 1.0
CD1 B:ILE23 4.2 30.7 1.0
CG2 B:ILE148 4.5 22.9 1.0
CG1 B:ILE148 4.5 18.7 1.0
N B:ASP149 4.6 16.9 1.0
C18 B:37J1008 4.8 17.7 1.0
CZ B:TYR56 4.8 18.8 1.0
CG1 B:ILE23 4.9 33.1 1.0
O B:HOH1241 4.9 35.9 1.0
C17 B:37J1008 4.9 16.0 1.0
CA B:ASP149 5.0 19.6 1.0

Fluorine binding site 9 out of 12 in 4twc

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Fluorine binding site 9 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1008

b:31.5
occ:1.00
 F5 B:37J1008 0.0 31.5 1.0
C20 B:37J1008 1.3 29.4 1.0
F6 B:37J1008 2.1 31.3 1.0
F4 B:37J1008 2.2 31.4 1.0
C14 B:37J1008 2.4 19.9 1.0
C13 B:37J1008 2.8 19.3 1.0
OH B:TYR56 3.0 20.2 1.0
O B:HOH1205 3.3 19.4 1.0
CZ B:TYR56 3.5 18.8 1.0
C15 B:37J1008 3.6 19.0 1.0
CG B:MET82 3.8 22.0 1.0
CE2 B:TYR56 4.1 21.2 1.0
CE B:MET82 4.1 21.8 1.0
C18 B:37J1008 4.2 17.7 1.0
CE1 B:TYR56 4.2 19.9 1.0
CG2 B:ILE148 4.4 22.9 1.0
CG B:PRO66 4.4 18.2 1.0
CB B:ILE148 4.4 17.9 1.0
CB B:MET82 4.5 18.9 1.0
CE B:MET80 4.6 26.5 1.0
SD B:MET82 4.6 22.7 1.0
C16 B:37J1008 4.7 16.8 1.0
C17 B:37J1008 4.9 16.0 1.0
O B:HOH1250 5.0 17.8 1.0
CB B:PRO66 5.0 21.9 1.0

Fluorine binding site 10 out of 12 in 4twc

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Fluorine binding site 10 out of 12 in the 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl)Thiazole-4- Carboxamide Derivatives As Potent Inhibitors of CK1D/E within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1008

b:34.5
occ:1.00
 F1 B:37J1008 0.0 34.5 1.0
C12 B:37J1008 1.3 36.0 1.0
F2 B:37J1008 2.2 39.0 1.0
F3 B:37J1008 2.2 45.9 1.0
O3 B:37J1008 2.2 36.6 1.0
CD1 B:LEU293 3.2 29.9 1.0
CG B:PRO87 3.3 23.5 1.0
C7 B:37J1008 3.5 37.0 1.0
CB B:PRO87 3.7 20.0 1.0
CD2 B:LEU92 3.7 17.9 1.0
O B:HOH1245 3.8 40.0 1.0
O2 B:37J1008 4.0 22.9 1.0
C8 B:37J1008 4.3 37.5 1.0
C6 B:37J1008 4.5 35.8 1.0
C5 B:37J1008 4.5 29.7 1.0
CG B:LEU293 4.6 28.0 1.0
CD B:PRO87 4.7 20.3 1.0
CG B:LEU92 4.7 17.4 1.0
CE2 B:PHE295 4.8 27.0 1.0
CD2 B:PHE295 4.8 30.7 1.0
O B:HOH1477 4.8 43.3 1.0
CD2 B:LEU293 5.0 30.2 1.0

Reference:

J.Bischof, J.Leban, M.Zaja, A.Grothey, B.Radunsky, O.Othersen, S.Strobl, D.Vitt, U.Knippschild. 2-Benzamido-N-(1H-Benzo[D]Imidazol-2-Yl) Thiazole-4-Carboxamide Derivatives As Potent Inhibitors of CK1D/E. Amino Acids V. 43 1577 2012.
ISSN: ISSN 0939-4451
PubMed: 22331384
DOI: 10.1007/S00726-012-1234-X
Page generated: Thu Aug 1 05:45:19 2024

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