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Fluorine in PDB 5kz0: Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide

Enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide

All present enzymatic activity of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide:
2.7.10.1;

Protein crystallography data

The structure of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide, PDB code: 5kz0 was solved by M.Mctigue, Y.L.Deng, W.Liu, A.Brooun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 51.74 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 57.070, 104.580, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 26.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide (pdb code 5kz0). 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 of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide, PDB code: 5kz0:

Fluorine binding site 1 out of 1 in 5kz0

Go back to Fluorine Binding Sites List in 5kz0
Fluorine binding site 1 out of 1 in the Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Anaplastic Lymphoma Kinase in Complex with 2-[(1R)- 1-{[2-Amino-5-(1,3-Dimethyl-1H-Pyrazol-4-Yl)Pyridin-3-Yl]Oxy}Ethyl]- 4-Fluoro-N,N-Dimethylbenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1501

b:21.1
occ:1.00
 F16 A:6YL1501 0.0 21.1 1.0
C13 A:6YL1501 1.3 19.8 1.0
C14 A:6YL1501 2.4 19.4 1.0
C12 A:6YL1501 2.4 20.3 1.0
C A:GLY1269 3.0 17.0 1.0
N A:ASP1270 3.1 18.5 1.0
CA A:GLY1269 3.3 15.0 1.0
O A:GLY1269 3.3 17.0 1.0
CG A:LEU1256 3.5 14.9 1.0
CB A:ASP1270 3.6 21.2 1.0
O A:ASN1254 3.6 18.1 1.0
C11 A:6YL1501 3.6 21.6 1.0
CD1 A:LEU1256 3.7 15.8 1.0
C9 A:6YL1501 3.7 20.0 1.0
C A:ASN1254 3.7 17.6 1.0
CA A:ASP1270 3.9 19.6 1.0
N A:GLY1269 3.9 13.7 1.0
CA A:ASN1254 4.0 17.7 1.0
CD2 A:LEU1256 4.0 16.4 1.0
C10 A:6YL1501 4.1 23.0 1.0
N A:CYS1255 4.3 16.1 1.0
O A:ARG1253 4.3 16.9 1.0
C A:CYS1255 4.6 14.9 1.0
CA A:CYS1255 4.7 14.6 1.0
O A:CYS1255 4.8 15.4 1.0
O A:HOH1618 4.8 26.3 1.0
CB A:LEU1256 4.8 15.2 1.0
N A:LEU1256 4.8 16.3 1.0
CB A:ASN1254 4.8 17.8 1.0
CG A:ASP1270 4.9 24.5 1.0
C8 A:6YL1501 4.9 18.4 1.0

Reference:

T.W.Johnson, P.F.Richardson, S.Bailey, A.Brooun, B.J.Burke, M.R.Collins, J.J.Cui, J.G.Deal, Y.L.Deng, D.Dinh, L.D.Engstrom, M.He, J.Hoffman, R.L.Hoffman, Q.Huang, R.S.Kania, J.C.Kath, H.Lam, J.L.Lam, P.T.Le, L.Lingardo, W.Liu, M.Mctigue, C.L.Palmer, N.W.Sach, T.Smeal, G.L.Smith, A.E.Stewart, S.Timofeevski, H.Zhu, J.Zhu, H.Y.Zou, M.P.Edwards. Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16, 17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5, 11]-Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), A Macrocyclic Inhibitor of Anaplastic Lymphoma Kinase (Alk) and C-Ros Oncogene 1 (ROS1) with Preclinical Brain Exposure and Broad-Spectrum Potency Against Alk-Resistant Mutations. J. Med. Chem. V. 57 4720 2014.
ISSN: ISSN 1520-4804
PubMed: 24819116
DOI: 10.1021/JM500261Q
Page generated: Thu Aug 1 11:15:53 2024

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