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Fluorine in PDB 6m9l: Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10

Enzymatic activity of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10

All present enzymatic activity of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10:
2.7.11.24;

Protein crystallography data

The structure of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10, PDB code: 6m9l was solved by W.Lane, K.Okada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.38 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 68.674, 71.046, 74.562, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 27

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10 (pdb code 6m9l). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10, PDB code: 6m9l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6m9l

Go back to Fluorine Binding Sites List in 6m9l
Fluorine binding site 1 out of 2 in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10


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[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:12.9
occ:1.00
F1 A:J9G501 0.0 12.9 1.0
C2 A:J9G501 1.3 16.1 1.0
C27 A:J9G501 2.3 15.3 1.0
C3 A:J9G501 2.3 15.6 1.0
CB A:LEU104 3.1 15.4 1.0
C A:LEU104 3.5 15.6 1.0
C25 A:J9G501 3.6 16.2 1.0
C4 A:J9G501 3.6 17.9 1.0
N A:VAL105 3.6 14.2 1.0
CB A:THR106 3.7 15.2 1.0
C A:VAL105 3.7 16.1 1.0
O A:LEU104 3.8 15.9 1.0
O A:VAL105 3.8 15.6 1.0
CD1 A:LEU75 3.9 17.8 1.0
CA A:LEU104 3.9 16.6 1.0
N A:THR106 4.0 15.4 1.0
CG2 A:THR106 4.0 14.1 1.0
CD2 A:LEU86 4.1 17.6 1.0
C5 A:J9G501 4.1 17.8 1.0
CA A:VAL105 4.2 15.2 1.0
CG A:LEU104 4.3 16.4 1.0
CA A:THR106 4.4 15.8 1.0
CD1 A:LEU104 4.4 18.5 1.0
O A:GLY85 4.6 16.5 1.0
F26 A:J9G501 4.7 16.3 1.0
CD2 A:LEU75 4.7 16.5 1.0
OG1 A:THR106 4.7 16.4 1.0
CG A:LEU86 4.8 18.9 1.0
CG A:LEU75 4.9 14.8 1.0
O A:ALA51 4.9 16.8 1.0

Fluorine binding site 2 out of 2 in 6m9l

Go back to Fluorine Binding Sites List in 6m9l
Fluorine binding site 2 out of 2 in the Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridine-2-One Based P38 Map Kinase Inhibitors By Scaffold Hopping - Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:16.3
occ:1.00
F26 A:J9G501 0.0 16.3 1.0
C25 A:J9G501 1.3 16.2 1.0
C27 A:J9G501 2.3 15.3 1.0
C5 A:J9G501 2.3 17.8 1.0
N6 A:J9G501 2.7 19.4 1.0
CG1 A:VAL38 3.1 20.1 1.0
O A:ALA51 3.3 16.8 1.0
C24 A:J9G501 3.3 17.7 1.0
C7 A:J9G501 3.3 19.2 1.0
CB A:LYS53 3.3 19.4 1.0
C A:ALA51 3.4 15.4 1.0
N A:LYS53 3.4 18.1 1.0
CB A:ALA51 3.4 15.6 1.0
C A:VAL52 3.5 21.6 1.0
C2 A:J9G501 3.6 16.1 1.0
C4 A:J9G501 3.6 17.9 1.0
N A:VAL52 3.6 19.5 1.0
CA A:LYS53 3.8 18.8 1.0
CA A:VAL52 4.0 16.5 1.0
O A:VAL52 4.0 22.0 1.0
CA A:ALA51 4.0 17.1 1.0
C3 A:J9G501 4.1 15.6 1.0
CG2 A:VAL38 4.1 18.6 1.0
CB A:VAL38 4.1 21.3 1.0
O A:LEU104 4.3 15.9 1.0
CG2 A:THR106 4.4 14.1 1.0
CG A:LYS53 4.5 23.9 1.0
C23 A:J9G501 4.5 15.6 1.0
C8 A:J9G501 4.5 18.2 1.0
F1 A:J9G501 4.7 12.9 1.0
CA A:VAL38 4.7 24.5 1.0
CD A:LYS53 4.9 23.2 1.0

Reference:

A.Kaieda, M.Takahashi, H.Fukuda, R.Okamoto, S.Morimoto, M.Gotoh, T.Miyazaki, Y.Hori, S.Unno, T.Kawamoto, T.Tanaka, S.Itono, T.Takagi, H.Sugimoto, K.Okada, G.Snell, R.Bertsch, J.Nguyen, B.C.Sang, S.Miwatashi. Structure-Based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-B]Pyridin-2-One-Based P38 Map Kinase Inhibitors: Part 1. Chemmedchem V. 14 1022 2019.
ISSN: ESSN 1860-7187
PubMed: 30945818
DOI: 10.1002/CMDC.201900129
Page generated: Tue Jul 15 13:06:45 2025

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