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Fluorine in PDB 4ccu: Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol

Enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol

All present enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol:
2.7.10.1;

Protein crystallography data

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol, PDB code: 4ccu was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, A.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.44 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.545, 57.335, 104.972, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 23.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol (pdb code 4ccu). 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 the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol, PDB code: 4ccu:

Fluorine binding site 1 out of 1 in 4ccu

Go back to Fluorine Binding Sites List in 4ccu
Fluorine binding site 1 out of 1 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with 2-(5-(6-Amino-5-((R)-1-(5-Fluoro-2-(2H-1,2,3-Triazol-2-Yl) Phenyl)Ethoxy)Pyridin-3-Yl)-4-Methylthiazol-2-Yl)Propan-2-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1500

b:28.4
occ:1.00
 F17 A:AWF1500 0.0 28.4 1.0
C15 A:AWF1500 1.3 26.6 1.0
C14 A:AWF1500 2.4 27.0 1.0
C16 A:AWF1500 2.4 24.9 1.0
C A:GLY1269 3.0 25.7 1.0
CA A:GLY1269 3.2 23.6 1.0
O A:ASN1254 3.3 19.4 1.0
N A:ASP1270 3.3 24.9 1.0
O A:GLY1269 3.4 27.1 1.0
C A:ASN1254 3.6 19.5 1.0
CB A:ASP1270 3.6 27.1 1.0
CG A:LEU1256 3.6 15.1 1.0
C13 A:AWF1500 3.7 27.8 1.0
C10 A:AWF1500 3.7 26.4 1.0
CD1 A:LEU1256 3.8 15.7 1.0
N A:GLY1269 3.8 20.0 1.0
CA A:ASN1254 3.9 21.2 1.0
CA A:ASP1270 3.9 27.2 1.0
CD2 A:LEU1256 4.1 18.3 1.0
C12 A:AWF1500 4.2 29.8 1.0
N A:CYS1255 4.3 18.1 1.0
O A:ARG1253 4.3 19.7 1.0
C A:CYS1255 4.6 18.8 1.0
CA A:CYS1255 4.7 17.8 1.0
O A:HOH2044 4.7 44.4 1.0
O A:CYS1255 4.8 17.6 1.0
CB A:ASN1254 4.8 20.1 1.0
CG A:ASP1270 4.9 32.1 1.0
CB A:LEU1256 4.9 15.5 1.0
C9 A:AWF1500 4.9 25.3 1.0
N A:LEU1256 5.0 18.1 1.0
O A:HOH2128 5.0 27.6 1.0
N A:ASN1254 5.0 20.3 1.0

Reference:

Q.Huang, T.W.Johnson, S.Bailey, A.Brooun, K.D.Bunker, B.J.Burke, M.R.Collins, A.Cook, J.J.Cui, K.N.Dack, J.G.Deal, Y.Deng, D.M.Dinh, L.D.Engstrom, M.He, J.Hoffman, R.L.Hoffman, H.Shen, P.Johnson, R.S.Kania, H.Lam, J.L.Lam, P.Le, Q.Li, L.Lingardo, W.Liu, M.West Lu, M.A.Mctigue, C.L.Palmer, P.F.Richardson, N.W.Sach, T.Smeal, G.L.Smith, A.E.Stewart, S.L.Timofeevski, K.Tsaparikos, H.Wang, H.Zhu, J.Zhu, H.Y.Zou, M.Edwards. The Design of Potent and Selective Inhibitors to Overcome Clinical Alk Mutations Resistant to Crizotinib. J.Med.Chem. V. 57 1170 2014.
ISSN: ISSN 0022-2623
PubMed: 24432909
DOI: 10.1021/JM401805H
Page generated: Thu Aug 1 00:42:20 2024

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