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Fluorine in PDB 6rcg: Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor

Enzymatic activity of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor

All present enzymatic activity of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor, PDB code: 6rcg was solved by A.Chaikuad, C.H.Arrowsmith, A.M.Edwards, C.Bountra, W.R.Roush, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.63 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 88.040, 53.550, 72.170, 90.00, 113.45, 90.00
R / Rfree (%) 14.2 / 18.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor (pdb code 6rcg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor, PDB code: 6rcg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6rcg

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Fluorine binding site 1 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


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 Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:26.2
occ:0.50
 F A:K0E303 0.0 26.2 0.5
F A:K0E303 0.0 26.2 0.5
C5 A:K0E303 1.3 20.1 0.5
C5 A:K0E303 1.3 20.2 0.5
C A:K0E303 2.3 23.4 0.5
C A:K0E303 2.3 23.4 0.5
C4 A:K0E303 2.3 18.7 0.5
C4 A:K0E303 2.4 18.7 0.5
F1 A:K0E303 2.6 27.6 0.5
F1 A:K0E303 2.7 27.6 0.5
N1 A:K0E303 3.1 16.8 0.5
N1 A:K0E303 3.1 16.8 0.5
O A:HOH723 3.1 23.6 1.0
O A:HOH547 3.3 40.7 1.0
O A:HOH533 3.5 14.9 1.0
C1 A:K0E303 3.6 22.1 0.5
C3 A:K0E303 3.6 18.6 0.5
C1 A:K0E303 3.6 22.1 0.5
C3 A:K0E303 3.6 18.6 0.5
C14 A:K0E303 3.7 20.8 0.5
C14 A:K0E303 3.7 21.1 0.5
O A:ILE15 3.7 27.2 1.0
C2 A:K0E303 4.1 20.8 0.5
C2 A:K0E303 4.1 20.8 0.5
C13 A:K0E303 4.2 19.0 0.5
C13 A:K0E303 4.2 19.5 0.5
C6 A:K0E303 4.3 16.7 0.5
C6 A:K0E303 4.3 16.7 0.5
OD2 A:ASP91 4.3 15.1 1.0
N A:K0E303 4.6 17.7 0.5
N A:K0E303 4.6 17.7 0.5
CB A:ILE15 4.7 22.3 1.0
C A:ILE15 4.8 22.7 1.0
O A:K0E303 4.9 22.7 0.5
O A:K0E303 4.9 22.4 0.5
CG A:ASP91 5.0 14.7 1.0

Fluorine binding site 2 out of 6 in 6rcg

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Fluorine binding site 2 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


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 Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:26.2
occ:0.50
 F A:K0E303 0.0 26.2 0.5
F A:K0E303 0.0 26.2 0.5
C5 A:K0E303 1.3 20.1 0.5
C5 A:K0E303 1.4 20.2 0.5
C A:K0E303 2.3 23.4 0.5
C A:K0E303 2.3 23.4 0.5
C4 A:K0E303 2.4 18.7 0.5
C4 A:K0E303 2.4 18.7 0.5
F1 A:K0E303 2.7 27.6 0.5
F1 A:K0E303 2.7 27.6 0.5
N1 A:K0E303 3.1 16.8 0.5
N1 A:K0E303 3.1 16.8 0.5
O A:HOH723 3.1 23.6 1.0
O A:HOH547 3.3 40.7 1.0
O A:HOH533 3.5 14.9 1.0
C1 A:K0E303 3.6 22.1 0.5
C3 A:K0E303 3.6 18.6 0.5
C1 A:K0E303 3.6 22.1 0.5
C3 A:K0E303 3.6 18.6 0.5
C14 A:K0E303 3.7 20.8 0.5
C14 A:K0E303 3.7 21.1 0.5
O A:ILE15 3.7 27.2 1.0
C2 A:K0E303 4.1 20.8 0.5
C2 A:K0E303 4.1 20.8 0.5
C13 A:K0E303 4.2 19.0 0.5
C13 A:K0E303 4.2 19.5 0.5
C6 A:K0E303 4.3 16.7 0.5
C6 A:K0E303 4.3 16.7 0.5
OD2 A:ASP91 4.3 15.1 1.0
N A:K0E303 4.6 17.7 0.5
N A:K0E303 4.6 17.7 0.5
CB A:ILE15 4.7 22.3 1.0
C A:ILE15 4.8 22.7 1.0
O A:K0E303 4.9 22.7 0.5
O A:K0E303 4.9 22.4 0.5
CG A:ASP91 5.0 14.7 1.0

Fluorine binding site 3 out of 6 in 6rcg

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Fluorine binding site 3 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


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 Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:27.6
occ:0.50
 F1 A:K0E303 0.0 27.6 0.5
F1 A:K0E303 0.0 27.6 0.5
C A:K0E303 1.3 23.4 0.5
C A:K0E303 1.4 23.4 0.5
C1 A:K0E303 2.3 22.1 0.5
C5 A:K0E303 2.3 20.1 0.5
C5 A:K0E303 2.3 20.2 0.5
C1 A:K0E303 2.4 22.1 0.5
F A:K0E303 2.7 26.2 0.5
F A:K0E303 2.7 26.2 0.5
C2 A:K0E303 3.6 20.8 0.5
C2 A:K0E303 3.6 20.8 0.5
C4 A:K0E303 3.6 18.7 0.5
C4 A:K0E303 3.6 18.7 0.5
O A:ILE15 3.9 27.2 1.0
C3 A:K0E303 4.1 18.6 0.5
C3 A:K0E303 4.1 18.6 0.5
CB A:ILE15 4.3 22.3 1.0
CA A:ILE15 4.4 22.5 1.0
CG2 A:ILE15 4.5 21.6 1.0
O A:HOH547 4.6 40.7 1.0
C A:ILE15 4.7 22.7 1.0
N1 A:K0E303 4.9 16.8 0.5
N1 A:K0E303 4.9 16.8 0.5

Fluorine binding site 4 out of 6 in 6rcg

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Fluorine binding site 4 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:27.6
occ:0.50
 F1 A:K0E303 0.0 27.6 0.5
F1 A:K0E303 0.0 27.6 0.5
C A:K0E303 1.4 23.4 0.5
C A:K0E303 1.4 23.4 0.5
C5 A:K0E303 2.3 20.1 0.5
C5 A:K0E303 2.3 20.2 0.5
C1 A:K0E303 2.4 22.1 0.5
C1 A:K0E303 2.4 22.1 0.5
F A:K0E303 2.6 26.2 0.5
F A:K0E303 2.7 26.2 0.5
C2 A:K0E303 3.6 20.8 0.5
C4 A:K0E303 3.6 18.7 0.5
C2 A:K0E303 3.6 20.8 0.5
C4 A:K0E303 3.6 18.7 0.5
O A:ILE15 3.9 27.2 1.0
C3 A:K0E303 4.1 18.6 0.5
C3 A:K0E303 4.1 18.6 0.5
CB A:ILE15 4.3 22.3 1.0
CA A:ILE15 4.4 22.5 1.0
CG2 A:ILE15 4.5 21.6 1.0
O A:HOH547 4.6 40.7 1.0
C A:ILE15 4.6 22.7 1.0
N1 A:K0E303 4.9 16.8 0.5
N1 A:K0E303 4.9 16.8 0.5

Fluorine binding site 5 out of 6 in 6rcg

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Fluorine binding site 5 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:17.8
occ:0.50
 F2 A:K0E303 0.0 17.8 0.5
C21 A:K0E303 1.3 14.0 0.5
C19 A:K0E303 1.8 14.3 0.5
C20 A:K0E303 2.3 14.5 0.5
C22 A:K0E303 2.3 15.0 0.5
C20 A:K0E303 2.6 15.0 0.5
C18 A:K0E303 2.7 14.6 0.5
CD1 A:ILE23 3.0 20.7 1.0
CB A:LYS38 3.5 14.7 1.0
C19 A:K0E303 3.5 13.7 0.5
O A:HOH433 3.6 15.1 1.0
C17 A:K0E303 3.6 13.5 0.5
O A:HOH500 3.7 19.8 1.0
C21 A:K0E303 3.8 15.1 0.5
C17 A:K0E303 3.8 13.6 0.5
CD A:LYS38 3.9 14.8 1.0
CG1 A:ILE23 4.0 21.1 1.0
C18 A:K0E303 4.1 13.8 0.5
CG2 A:ILE23 4.1 17.2 1.0
CG A:LYS38 4.2 14.8 1.0
C22 A:K0E303 4.3 13.3 0.5
CA A:LYS38 4.5 14.5 1.0
CE A:MET80 4.5 16.1 1.0
N A:LYS38 4.5 14.1 1.0
O A:HOH658 4.6 26.4 1.0
CG A:MET82 4.6 14.1 1.0
CB A:ILE23 4.7 16.6 1.0
F2 A:K0E303 4.8 15.5 0.5
N5 A:K0E303 4.8 14.2 0.5
N5 A:K0E303 4.9 14.1 0.5
C A:ILE37 5.0 15.1 1.0

Fluorine binding site 6 out of 6 in 6rcg

Go back to Fluorine Binding Sites List in 6rcg
Fluorine binding site 6 out of 6 in the Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:15.5
occ:0.50
 F2 A:K0E303 0.0 15.5 0.5
C21 A:K0E303 1.3 15.1 0.5
C19 A:K0E303 1.5 13.7 0.5
C18 A:K0E303 2.2 13.8 0.5
C22 A:K0E303 2.3 13.3 0.5
C20 A:K0E303 2.3 15.0 0.5
C20 A:K0E303 2.6 14.5 0.5
CG A:PRO66 3.0 22.3 1.0
CE A:MET82 3.1 18.6 1.0
CB A:PRO66 3.4 18.3 1.0
C17 A:K0E303 3.4 13.5 0.5
OH A:TYR56 3.5 14.3 1.0
CB A:MET82 3.6 13.2 1.0
C17 A:K0E303 3.6 13.6 0.5
C19 A:K0E303 3.6 14.3 0.5
CG A:MET82 3.6 14.1 1.0
C21 A:K0E303 3.7 14.0 0.5
CE1 A:TYR56 3.8 13.8 1.0
CZ A:TYR56 3.8 13.4 1.0
C18 A:K0E303 4.1 14.6 0.5
C22 A:K0E303 4.1 15.0 0.5
SD A:MET82 4.1 16.3 1.0
CG2 A:ILE148 4.1 16.0 1.0
CD A:PRO66 4.5 17.3 1.0
CB A:ILE148 4.5 13.1 1.0
N5 A:K0E303 4.6 14.2 0.5
N5 A:K0E303 4.6 14.1 0.5
CD1 A:TYR56 4.7 13.8 1.0
O A:GLU83 4.7 15.2 1.0
CE2 A:TYR56 4.8 13.7 1.0
CA A:PRO66 4.8 15.9 1.0
F2 A:K0E303 4.8 17.8 0.5
C12 A:K0E303 4.9 14.3 0.5
CA A:MET82 5.0 13.9 1.0
O A:HOH433 5.0 15.1 1.0
C12 A:K0E303 5.0 14.2 0.5

Reference:

A.Chaikuad, C.H.Arrowsmith, A.M.Edwards, C.Bountra, W.R.Roush, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Casein Kinase 1 Delta (CK1 Delta) Complexed with SR3029 Inhibitor To Be Published.
Page generated: Fri Aug 2 01:09:07 2024

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