Fluorine in PDB 6edl: Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine

All present enzymatic activity of Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine:
2.7.10.1;

The structure of Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine, PDB code: 6edl was solved by W.Lane, K.Saikatendu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.42 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.571, 57.409, 103.410, 90.00, 90.00, 90.00
R / Rfree (%)	22.7 / 28.2

The binding sites of Fluorine atom in the Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine (pdb code 6edl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine, PDB code: 6edl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:79.5 occ:1.00 F25 A:J4M1500 0.0 79.5 1.0 C24 A:J4M1500 1.4 65.5 1.0 C26 A:J4M1500 2.4 54.7 1.0 C23 A:J4M1500 2.4 62.8 1.0 O A:ASN1254 3.2 40.8 1.0 CG A:LEU1256 3.3 39.7 1.0 C A:ASN1254 3.3 48.7 1.0 C A:GLY1269 3.5 61.4 1.0 CD1 A:LEU1256 3.5 41.7 1.0 C27 A:J4M1500 3.6 52.4 1.0 C22 A:J4M1500 3.6 59.6 1.0 CA A:ASN1254 3.6 48.0 1.0 CA A:GLY1269 3.6 45.9 1.0 O A:GLY1269 3.7 74.0 1.0 N A:ASP1270 3.9 60.4 1.0 O A:ARG1253 3.9 60.8 1.0 N A:CYS1255 3.9 46.9 1.0 CD2 A:LEU1256 3.9 39.8 1.0 CB A:ASP1270 4.0 55.8 1.0 N A:GLY1269 4.1 49.0 1.0 O A:CYS1255 4.1 50.7 1.0 C A:CYS1255 4.1 49.3 1.0 C21 A:J4M1500 4.1 47.9 1.0 CA A:CYS1255 4.3 46.1 1.0 CA A:ASP1270 4.5 54.9 1.0 CB A:LEU1256 4.5 45.2 1.0 N A:LEU1256 4.5 51.9 1.0 N A:ASN1254 4.5 53.1 1.0 C A:ARG1253 4.6 56.7 1.0 CB A:ASN1254 4.7 41.9 1.0 F28 A:J4M1500 4.7 50.2 1.0 CA A:LEU1256 5.0 46.1 1.0

Fluorine binding site 2 out of 2 in the Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Halk in Complex with Compound 1 (S)-N-(1-(2,4-Difluorophenyl)Ethyl)-3- (3-Methyl-1H-Pyrazol-5-Yl)Imidazo[1,2-B]Pyridazin-6-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F1500 b:50.2 occ:1.00 F28 A:J4M1500 0.0 50.2 1.0 C27 A:J4M1500 1.4 52.4 1.0 C21 A:J4M1500 2.4 47.9 1.0 C26 A:J4M1500 2.4 54.7 1.0 C2 A:J4M1500 2.8 46.2 1.0 CG2 A:VAL1130 3.2 57.4 1.0 C1 A:J4M1500 3.3 44.3 1.0 C22 A:J4M1500 3.6 59.6 1.0 C24 A:J4M1500 3.6 65.5 1.0 C15 A:J4M1500 3.9 49.1 1.0 C13 A:J4M1500 3.9 46.9 1.0 CB A:VAL1130 4.1 63.9 1.0 C23 A:J4M1500 4.1 62.8 1.0 CG1 A:VAL1130 4.2 63.1 1.0 N4 A:J4M1500 4.2 53.2 1.0 N20 A:J4M1500 4.3 62.1 1.0 C14 A:J4M1500 4.3 46.1 1.0 F25 A:J4M1500 4.7 79.5 1.0 C5 A:J4M1500 4.8 58.9 1.0 O A:GLY1269 4.8 74.0 1.0

M.Fushimi, I.Fujimori, T.Wakabayashi, T.Hasui, Y.Kawakita, K.Imamura, T.Kato, M.Murakami, T.Ishii, Y.Kikko, M.Kasahara, A.Nakatani, Y.Hiura, M.Miyamoto, K.Saikatendu, H.Zou, S.W.Lane, J.D.Lawson, H.Imoto. Discovery of Potent, Selective, and Brain-Penetrant 1 H-Pyrazol-5-Yl-1 H-Pyrrolo[2,3- B]Pyridines As Anaplastic Lymphoma Kinase (Alk) Inhibitors. J.Med.Chem. V. 62 4915 2019.
ISSN: ISSN 0022-2623
PubMed: 31009559
DOI: 10.1021/ACS.JMEDCHEM.8B01630