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Fluorine in PDB 5uuu: Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure

Enzymatic activity of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure

All present enzymatic activity of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure:
2.7.11.15;

Protein crystallography data

The structure of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure, PDB code: 5uuu was solved by I.D.Hoffman, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.70
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 126.180, 126.180, 96.369, 90.00, 90.00, 120.00
R / Rfree (%) 21.3 / 25.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure (pdb code 5uuu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure, PDB code: 5uuu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 1 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:64.5
occ:0.50
 F32 A:QRW601 0.0 64.5 0.5
C31 A:QRW601 1.4 71.0 0.5
F33 A:QRW601 2.3 70.7 0.5
F34 A:QRW601 2.3 74.2 0.5
C26 A:QRW601 2.4 72.4 0.5
C30 A:QRW601 2.6 71.4 0.5
C27 A:QRW601 2.7 73.5 0.5
OE2 A:GLU239 2.9 66.2 1.0
O A:LEU235 3.0 59.3 1.0
C29 A:QRW601 3.1 72.3 0.5
CB A:GLU239 3.3 60.3 1.0
C A:LEU235 3.5 58.6 1.0
CA A:ALA236 3.6 56.8 1.0
C25 A:QRW601 3.6 71.2 0.5
C25 A:QRW601 3.7 69.3 0.5
O A:HOH707 3.8 46.5 1.0
N A:ALA236 3.8 56.8 1.0
CD A:GLU239 3.8 62.3 1.0
CA A:GLY337 4.0 56.3 1.0
CG A:GLU239 4.0 61.6 1.0
C28 A:QRW601 4.1 75.6 0.5
C24 A:QRW601 4.1 65.0 0.5
C24 A:QRW601 4.1 66.2 0.5
O A:ALA236 4.4 56.7 1.0
C A:ALA236 4.4 57.7 1.0
N A:GLU239 4.4 59.9 1.0
CA A:GLU239 4.5 59.7 1.0
C28 A:QRW601 4.5 73.8 0.5
CB A:LEU235 4.5 62.9 1.0
CD1 A:LEU222 4.6 53.6 1.0
CB A:ALA236 4.6 57.7 1.0
CA A:LEU235 4.6 61.5 1.0
N23 A:QRW601 4.7 60.3 1.0
C30 A:QRW601 4.7 74.4 0.5
O A:GLY337 4.9 64.4 1.0
N A:GLY337 4.9 55.2 1.0
C26 A:QRW601 4.9 71.2 0.5
C29 A:QRW601 4.9 76.0 0.5
C A:GLY337 5.0 57.9 1.0
OE1 A:GLU239 5.0 63.3 1.0

Fluorine binding site 2 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 2 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:70.6
occ:0.50
 F32 A:QRW601 0.0 70.6 0.5
C31 A:QRW601 1.4 71.8 0.5
F34 A:QRW601 2.3 71.0 0.5
F33 A:QRW601 2.3 75.6 0.5
C26 A:QRW601 2.4 71.2 0.5
C30 A:QRW601 2.6 74.4 0.5
C27 A:QRW601 2.6 72.9 0.5
C29 A:QRW601 3.0 76.0 0.5
O A:HOH732 3.5 67.6 1.0
C25 A:QRW601 3.7 69.3 0.5
C25 A:QRW601 3.8 71.2 0.5
C28 A:QRW601 4.0 73.8 0.5
C24 A:QRW601 4.3 66.2 0.5
C24 A:QRW601 4.3 65.0 0.5
C28 A:QRW601 4.4 75.6 0.5
N A:GLY201 4.7 68.7 1.0
C30 A:QRW601 4.7 71.4 0.5
CA A:GLY201 4.8 69.3 1.0
N23 A:QRW601 4.8 60.3 1.0
C29 A:QRW601 4.9 72.3 0.5
C26 A:QRW601 4.9 72.4 0.5

Fluorine binding site 3 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 3 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:70.7
occ:0.50
 F33 A:QRW601 0.0 70.7 0.5
C31 A:QRW601 1.4 71.0 0.5
F34 A:QRW601 2.3 74.2 0.5
F32 A:QRW601 2.3 64.5 0.5
C26 A:QRW601 2.4 72.4 0.5
C24 A:QRW601 2.4 65.0 0.5
C24 A:QRW601 2.5 66.2 0.5
C30 A:QRW601 2.6 71.4 0.5
N23 A:QRW601 2.7 60.3 1.0
C25 A:QRW601 2.8 71.2 0.5
O A:HOH707 2.9 46.5 1.0
C25 A:QRW601 2.9 69.3 0.5
OE2 A:GLU239 3.1 66.2 1.0
CD1 A:LEU222 3.2 53.6 1.0
C27 A:QRW601 3.6 73.5 0.5
C21 A:QRW601 3.7 57.9 1.0
C29 A:QRW601 3.8 72.3 0.5
CD2 A:LEU222 4.0 51.8 1.0
C30 A:QRW601 4.1 74.4 0.5
O22 A:QRW601 4.2 61.5 1.0
CD2 A:PHE202 4.2 65.8 1.0
CG A:LEU222 4.2 53.0 1.0
C26 A:QRW601 4.3 71.2 0.5
CD A:GLU239 4.3 62.3 1.0
CE A:LYS220 4.5 55.3 1.0
C19 A:QRW601 4.6 51.8 1.0
CA A:ALA236 4.7 56.8 1.0
C28 A:QRW601 4.7 75.6 0.5
CE2 A:PHE202 4.7 64.8 1.0
NZ A:LYS220 4.9 57.6 1.0
C29 A:QRW601 4.9 76.0 0.5
CB A:GLU239 4.9 60.3 1.0
C28 A:QRW601 5.0 73.8 0.5

Fluorine binding site 4 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 4 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:75.6
occ:0.50
 F33 A:QRW601 0.0 75.6 0.5
C31 A:QRW601 1.4 71.8 0.5
F34 A:QRW601 2.3 71.0 0.5
F32 A:QRW601 2.3 70.6 0.5
C26 A:QRW601 2.4 71.2 0.5
C30 A:QRW601 2.9 74.4 0.5
C25 A:QRW601 3.1 69.3 0.5
CE1 A:PHE202 3.2 69.5 1.0
C24 A:QRW601 3.2 66.2 0.5
C24 A:QRW601 3.2 65.0 0.5
C25 A:QRW601 3.2 71.2 0.5
CZ A:PHE202 3.3 67.3 1.0
C27 A:QRW601 3.3 72.9 0.5
CD1 A:PHE202 3.4 69.0 1.0
CE2 A:PHE202 3.6 64.8 1.0
CG A:PHE202 3.7 67.2 1.0
CD2 A:PHE202 3.8 65.8 1.0
C29 A:QRW601 3.8 76.0 0.5
CA A:GLY201 3.8 69.3 1.0
N A:PHE202 3.9 67.4 1.0
N23 A:QRW601 4.1 60.3 1.0
N A:GLY201 4.1 68.7 1.0
C A:GLY201 4.1 69.1 1.0
C30 A:QRW601 4.3 71.4 0.5
C26 A:QRW601 4.4 72.4 0.5
O22 A:QRW601 4.5 61.5 1.0
C28 A:QRW601 4.5 73.8 0.5
CB A:PHE202 4.6 67.1 1.0
C21 A:QRW601 4.7 57.9 1.0
O A:HOH732 4.7 67.6 1.0
C28 A:QRW601 4.8 75.6 0.5
CA A:PHE202 4.9 67.6 1.0
C29 A:QRW601 4.9 72.3 0.5

Fluorine binding site 5 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 5 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:74.2
occ:0.50
 F34 A:QRW601 0.0 74.2 0.5
C31 A:QRW601 1.4 71.0 0.5
F33 A:QRW601 2.3 70.7 0.5
F32 A:QRW601 2.3 64.5 0.5
C26 A:QRW601 2.4 72.4 0.5
C30 A:QRW601 2.6 71.4 0.5
C25 A:QRW601 3.1 71.2 0.5
CD2 A:PHE202 3.1 65.8 1.0
C25 A:QRW601 3.1 69.3 0.5
CE2 A:PHE202 3.2 64.8 1.0
C24 A:QRW601 3.2 65.0 0.5
C24 A:QRW601 3.2 66.2 0.5
N A:ALA236 3.2 56.8 1.0
CA A:ALA236 3.2 56.8 1.0
C27 A:QRW601 3.3 73.5 0.5
C29 A:QRW601 3.5 72.3 0.5
C A:LEU235 3.5 58.6 1.0
CB A:ALA236 3.6 57.7 1.0
O A:LEU235 3.8 59.3 1.0
CB A:LEU235 3.8 62.9 1.0
CD1 A:LEU222 3.9 53.6 1.0
C26 A:QRW601 4.3 71.2 0.5
N23 A:QRW601 4.3 60.3 1.0
C30 A:QRW601 4.3 74.4 0.5
CA A:LEU235 4.4 61.5 1.0
CG A:PHE202 4.4 67.2 1.0
C28 A:QRW601 4.4 75.6 0.5
O A:GLY232 4.5 56.2 1.0
CZ A:PHE202 4.5 67.3 1.0
C28 A:QRW601 4.6 73.8 0.5
C A:ALA236 4.6 57.7 1.0
OE2 A:GLU239 4.7 66.2 1.0
O A:HOH707 4.8 46.5 1.0
C27 A:QRW601 4.9 72.9 0.5
C29 A:QRW601 4.9 76.0 0.5

Fluorine binding site 6 out of 6 in 5uuu

Go back to Fluorine Binding Sites List in 5uuu
Fluorine binding site 6 out of 6 in the Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Design, Synthesis, and Evaluation of the First Selective and Potent G- Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:71.0
occ:0.50
 F34 A:QRW601 0.0 71.0 0.5
C31 A:QRW601 1.4 71.8 0.5
F33 A:QRW601 2.3 75.6 0.5
F32 A:QRW601 2.3 70.6 0.5
C26 A:QRW601 2.4 71.2 0.5
C30 A:QRW601 2.4 74.4 0.5
O A:HOH732 2.7 67.6 1.0
C24 A:QRW601 2.7 66.2 0.5
C24 A:QRW601 2.8 65.0 0.5
N23 A:QRW601 2.8 60.3 1.0
C25 A:QRW601 2.9 69.3 0.5
C25 A:QRW601 3.0 71.2 0.5
N A:GLY201 3.2 68.7 1.0
C21 A:QRW601 3.2 57.9 1.0
O22 A:QRW601 3.5 61.5 1.0
C27 A:QRW601 3.5 72.9 0.5
C29 A:QRW601 3.6 76.0 0.5
CA A:GLY201 3.7 69.3 1.0
C19 A:QRW601 4.1 51.8 1.0
N A:PHE202 4.2 67.4 1.0
C A:GLY200 4.2 68.3 1.0
C30 A:QRW601 4.2 71.4 0.5
C20 A:QRW601 4.3 48.6 1.0
C26 A:QRW601 4.3 72.4 0.5
CA A:GLY200 4.4 63.9 1.0
C A:GLY201 4.5 69.1 1.0
C28 A:QRW601 4.7 73.8 0.5
C28 A:QRW601 4.8 75.6 0.5
CG A:PHE202 4.9 67.2 1.0
O A:HOH707 4.9 46.5 1.0
C29 A:QRW601 4.9 72.3 0.5

Reference:

T.Okawa, Y.Aramaki, M.Yamamoto, T.Kobayashi, S.Fukumoto, Y.Toyoda, T.Henta, A.Hata, S.Ikeda, M.Kaneko, I.D.Hoffman, B.C.Sang, H.Zou, T.Kawamoto. Design, Synthesis, and Evaluation of the Highly Selective and Potent G-Protein-Coupled Receptor Kinase 2 (GRK2) Inhibitor For the Potential Treatment of Heart Failure. J. Med. Chem. V. 60 6942 2017.
ISSN: ISSN 1520-4804
PubMed: 28699740
DOI: 10.1021/ACS.JMEDCHEM.7B00443
Page generated: Thu Aug 1 15:47:14 2024

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