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Fluorine in PDB 5w4w: Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors

Enzymatic activity of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors

All present enzymatic activity of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors:
2.7.11.1; 2.7.11.26;

Protein crystallography data

The structure of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors, PDB code: 5w4w was solved by S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.06 / 1.99
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 48.884, 84.584, 89.042, 70.37, 74.27, 86.77
R / Rfree (%) 18 / 21.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors (pdb code 5w4w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors, PDB code: 5w4w:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5w4w

Go back to Fluorine Binding Sites List in 5w4w
Fluorine binding site 1 out of 4 in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F4001

b:42.7
occ:1.00
 F13 A:9WG4001 0.0 42.7 1.0
C10 A:9WG4001 1.4 42.3 1.0
C9 A:9WG4001 2.3 39.9 1.0
C11 A:9WG4001 2.4 40.6 1.0
HC9 A:9WG4001 2.6 40.0 0.0
HC11 A:9WG4001 2.6 41.2 0.0
CE A:MET80 3.4 46.0 1.0
O A:MET80 3.4 34.5 1.0
CB A:MET82 3.5 31.8 1.0
C8 A:9WG4001 3.6 40.2 1.0
C12 A:9WG4001 3.6 39.8 1.0
CG A:MET80 3.7 46.5 1.0
C A:MET80 3.7 37.8 1.0
CB A:MET80 3.7 42.2 1.0
CB A:LYS38 3.7 38.1 1.0
N A:MET82 3.8 32.4 1.0
C7 A:9WG4001 4.1 40.9 1.0
N A:LYS38 4.1 34.0 1.0
C A:VAL81 4.1 35.6 1.0
CE A:MET82 4.2 34.0 1.0
N A:VAL81 4.2 34.2 1.0
O A:ALA36 4.2 31.9 1.0
SD A:MET80 4.3 51.2 1.0
CA A:MET82 4.3 30.6 1.0
CA A:MET80 4.4 39.4 1.0
CA A:VAL81 4.4 32.5 1.0
CD1 A:ILE68 4.4 52.0 1.0
HC8 A:9WG4001 4.5 39.7 0.0
HC12 A:9WG4001 4.5 39.6 0.0
CG A:MET82 4.5 33.8 1.0
CA A:LYS38 4.6 34.9 1.0
SD A:MET82 4.6 36.6 1.0
CD A:LYS38 4.7 50.8 1.0
O A:VAL81 4.8 35.9 1.0
CG A:LYS38 4.9 50.3 1.0

Fluorine binding site 2 out of 4 in 5w4w

Go back to Fluorine Binding Sites List in 5w4w
Fluorine binding site 2 out of 4 in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F4001

b:47.0
occ:1.00
 F13 B:9WG4001 0.0 47.0 1.0
C10 B:9WG4001 1.4 45.4 1.0
C9 B:9WG4001 2.3 43.0 1.0
C11 B:9WG4001 2.4 44.1 1.0
HC9 B:9WG4001 2.6 43.2 0.0
HC11 B:9WG4001 2.6 44.7 0.0
CE B:MET80 3.4 50.6 1.0
O B:MET80 3.4 36.2 1.0
CB B:MET82 3.5 33.3 1.0
C8 B:9WG4001 3.6 42.9 1.0
C12 B:9WG4001 3.6 41.1 1.0
C B:MET80 3.7 39.8 1.0
CG B:MET80 3.7 50.0 1.0
CB B:LYS38 3.7 41.2 1.0
CB B:MET80 3.7 45.5 1.0
N B:MET82 3.8 33.5 1.0
C B:VAL81 4.1 37.7 1.0
C7 B:9WG4001 4.1 41.5 1.0
N B:LYS38 4.1 37.6 1.0
N B:VAL81 4.1 35.6 1.0
CE B:MET82 4.2 37.0 1.0
O B:ALA36 4.2 34.0 1.0
CA B:MET82 4.3 32.5 1.0
SD B:MET80 4.3 55.1 1.0
CA B:MET80 4.3 42.8 1.0
CA B:VAL81 4.4 33.5 1.0
CD1 B:ILE68 4.5 47.9 1.0
HC8 B:9WG4001 4.5 42.3 0.0
HC12 B:9WG4001 4.5 40.9 0.0
CG B:MET82 4.5 36.2 1.0
CA B:LYS38 4.6 38.5 1.0
SD B:MET82 4.6 39.7 1.0
O B:VAL81 4.7 38.9 1.0
CD B:LYS38 4.7 51.4 1.0
CG B:LYS38 4.9 45.6 1.0

Fluorine binding site 3 out of 4 in 5w4w

Go back to Fluorine Binding Sites List in 5w4w
Fluorine binding site 3 out of 4 in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:31.3
occ:1.00
 F13 C:9WG401 0.0 31.3 1.0
C10 C:9WG401 1.4 33.8 1.0
C9 C:9WG401 2.4 32.4 1.0
C11 C:9WG401 2.4 32.5 1.0
HC9 C:9WG401 2.6 32.8 0.0
HC11 C:9WG401 2.6 32.9 0.0
O C:MET80 3.3 31.2 1.0
CE C:MET80 3.4 44.9 1.0
CB C:MET82 3.6 29.1 1.0
C8 C:9WG401 3.6 28.3 1.0
C12 C:9WG401 3.6 30.0 1.0
CB C:LYS38 3.6 33.4 1.0
C C:MET80 3.6 33.6 1.0
CG C:MET80 3.7 44.2 1.0
CB C:MET80 3.7 39.5 1.0
N C:MET82 3.9 27.2 1.0
N C:LYS38 4.0 31.1 1.0
C7 C:9WG401 4.1 31.0 1.0
N C:VAL81 4.1 28.8 1.0
C C:VAL81 4.1 31.4 1.0
CE C:MET82 4.2 32.8 1.0
SD C:MET80 4.2 50.2 1.0
O C:ALA36 4.3 28.3 1.0
CA C:MET80 4.3 36.9 1.0
CA C:MET82 4.4 27.5 1.0
CA C:VAL81 4.4 27.0 1.0
CA C:LYS38 4.5 32.0 1.0
HC8 C:9WG401 4.5 28.1 0.0
HC12 C:9WG401 4.5 29.7 0.0
CG C:MET82 4.7 32.5 1.0
SD C:MET82 4.7 35.9 1.0
O C:VAL81 4.7 32.5 1.0
CD C:LYS38 4.8 45.6 1.0
CG C:LYS38 4.8 34.8 1.0
C C:ILE37 4.9 35.3 1.0

Fluorine binding site 4 out of 4 in 5w4w

Go back to Fluorine Binding Sites List in 5w4w
Fluorine binding site 4 out of 4 in the Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:36.3
occ:1.00
 F13 D:9WG401 0.0 36.3 1.0
C10 D:9WG401 1.4 36.4 1.0
C9 D:9WG401 2.3 34.3 1.0
C11 D:9WG401 2.4 34.8 1.0
HC9 D:9WG401 2.6 34.8 0.0
HC11 D:9WG401 2.6 35.2 0.0
CE D:MET80 3.3 47.1 1.0
O D:MET80 3.4 37.4 1.0
CB D:LYS38 3.5 37.4 1.0
C8 D:9WG401 3.6 30.6 1.0
C12 D:9WG401 3.6 36.7 1.0
CB D:MET82 3.6 30.8 1.0
C D:MET80 3.7 38.1 1.0
CB D:MET80 3.7 43.4 1.0
CG D:MET80 3.7 47.4 1.0
N D:MET82 4.0 28.7 1.0
N D:LYS38 4.0 35.0 1.0
C7 D:9WG401 4.1 37.7 1.0
N D:VAL81 4.2 32.1 1.0
C D:VAL81 4.2 33.6 1.0
SD D:MET80 4.2 53.0 1.0
CE D:MET82 4.3 35.0 1.0
CA D:MET80 4.3 40.8 1.0
O D:ALA36 4.3 30.5 1.0
CA D:LYS38 4.4 36.6 1.0
CA D:MET82 4.4 28.6 1.0
CA D:VAL81 4.5 29.6 1.0
HC8 D:9WG401 4.5 30.3 0.0
HC12 D:9WG401 4.5 36.3 0.0
CD D:LYS38 4.5 41.7 1.0
CG D:LYS38 4.6 33.4 1.0
CG D:MET82 4.7 34.2 1.0
SD D:MET82 4.7 38.4 1.0
O D:VAL81 4.8 34.0 1.0
C D:ILE37 4.9 39.0 1.0

Reference:

T.T.Wager, P.Galatsis, R.Y.Chandrasekaran, T.W.Butler, J.Li, L.Zhang, S.Mente, C.Subramanyam, S.Liu, A.C.Doran, C.Chang, K.Fisher, S.Grimwood, J.R.Hedde, M.Marconi, K.Schildknegt. Identification and Profiling of A Selective and Brain Penetrant Radioligand For in Vivo Target Occupancy Measurement of Casein Kinase 1 (CK1) Inhibitors. Acs Chem Neurosci V. 8 1995 2017.
ISSN: ESSN 1948-7193
PubMed: 28609096
DOI: 10.1021/ACSCHEMNEURO.7B00155
Page generated: Thu Aug 1 16:23:42 2024

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