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Fluorine in PDB 6ebw: Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone

Enzymatic activity of Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone

All present enzymatic activity of Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone:
2.7.10.1;

Protein crystallography data

The structure of Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone, PDB code: 6ebw 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) 38.43 / 2.46
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.790, 57.336, 103.588, 90.00, 90.00, 90.00
R / Rfree (%) 24.2 / 28.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone (pdb code 6ebw). 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 Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone, PDB code: 6ebw:

Fluorine binding site 1 out of 1 in 6ebw

Go back to Fluorine Binding Sites List in 6ebw
Fluorine binding site 1 out of 1 in the Halk in Complex with Compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone


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 9 (6-(((1S)-1-(5-Fluoropyridin-2-Yl) Ethyl)Amino)-1-(3-Methyl-1H-Pyrazol-5-Yl)-1H-Pyrrolo[2,3-B]Pyridin-3- Yl)(Morpholin-4-Yl)Methanone within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1500

b:68.2
occ:1.00
 F33 A:J3Y1500 0.0 68.2 1.0
C32 A:J3Y1500 1.4 53.8 1.0
C34 A:J3Y1500 2.4 48.3 1.0
C31 A:J3Y1500 2.4 43.8 1.0
C A:ASN1254 3.0 55.8 1.0
O A:ASN1254 3.1 47.9 1.0
CA A:ASN1254 3.3 51.4 1.0
CG A:LEU1256 3.5 35.9 1.0
C A:GLY1269 3.5 51.4 1.0
N A:CYS1255 3.6 55.6 1.0
N35 A:J3Y1500 3.6 60.8 1.0
CD1 A:LEU1256 3.6 43.0 1.0
C30 A:J3Y1500 3.6 47.0 1.0
CA A:GLY1269 3.6 35.0 1.0
O A:GLY1269 3.7 48.4 1.0
O A:ARG1253 3.8 54.1 1.0
N A:GLY1269 4.0 38.2 1.0
C A:CYS1255 4.0 51.4 1.0
N A:ASP1270 4.0 40.1 1.0
C29 A:J3Y1500 4.1 49.7 1.0
CB A:ASP1270 4.1 63.6 1.0
O A:CYS1255 4.1 49.6 1.0
CA A:CYS1255 4.1 54.9 1.0
CD2 A:LEU1256 4.2 41.2 1.0
N A:ASN1254 4.3 60.6 1.0
CB A:ASN1254 4.3 38.9 1.0
C A:ARG1253 4.5 58.3 1.0
N A:LEU1256 4.5 57.9 1.0
CB A:LEU1256 4.7 37.5 1.0
CA A:ASP1270 4.7 46.8 1.0
OD1 A:ASN1254 4.9 58.5 1.0

Reference:

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
Page generated: Thu Aug 1 19:29:02 2024

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