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Fluorine in PDB 5wjj: Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors

Enzymatic activity of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors

All present enzymatic activity of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors:
2.7.11.24;

Protein crystallography data

The structure of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors, PDB code: 5wjj was solved by G.P.Snell, K.Okada, K.Bragstad, B.-C.Sang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 69.813, 69.974, 73.878, 90.00, 90.00, 90.00
R / Rfree (%) 20 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors (pdb code 5wjj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors, PDB code: 5wjj:

Fluorine binding site 1 out of 1 in 5wjj

Go back to Fluorine Binding Sites List in 5wjj
Fluorine binding site 1 out of 1 in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:13.2
occ:1.00
 F8 A:AQY501 0.0 13.2 1.0
C7 A:AQY501 1.3 12.8 1.0
C6 A:AQY501 2.4 12.4 1.0
C2 A:AQY501 2.4 13.0 1.0
C1 A:AQY501 2.8 13.2 1.0
C A:VAL105 3.0 12.0 1.0
N A:VAL105 3.1 11.9 1.0
C A:LEU104 3.1 11.9 1.0
N A:THR106 3.2 12.1 1.0
CB A:LEU104 3.3 11.6 1.0
O A:LEU104 3.3 11.9 1.0
CA A:VAL105 3.3 12.1 1.0
O A:VAL105 3.4 11.9 1.0
CB A:THR106 3.5 12.3 1.0
C5 A:AQY501 3.6 12.6 1.0
C3 A:AQY501 3.6 13.1 1.0
CG2 A:THR106 3.7 12.6 1.0
CA A:LEU104 3.8 11.8 1.0
CD2 A:LEU86 3.8 17.1 1.0
CA A:THR106 3.9 12.4 1.0
C4 A:AQY501 4.1 13.1 1.0
O A:ALA51 4.3 12.3 1.0
CG A:LEU104 4.6 11.8 1.0
OG1 A:THR106 4.7 13.3 1.0
CD1 A:LEU104 4.8 12.0 1.0
CB A:VAL105 4.9 12.7 1.0
N A:LEU104 5.0 12.1 1.0

Reference:

A.Kaieda, M.Takahashi, T.Takai, M.Goto, T.Miyazaki, Y.Hori, S.Unno, T.Kawamoto, T.Tanaka, S.Itono, T.Takagi, T.Hamada, M.Shirasaki, K.Okada, G.Snell, K.Bragstad, B.C.Sang, O.Uchikawa, S.Miwatashi. Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[1,2-B]Pyridazine-Based P38 Map Kinase Inhibitors. Bioorg. Med. Chem. V. 26 647 2018.
ISSN: ESSN 1464-3391
PubMed: 29291937
DOI: 10.1016/J.BMC.2017.12.031
Page generated: Thu Aug 1 16:41:36 2024

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