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Fluorine in PDB 4cmu: Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One

Enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One

All present enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One:
2.7.10.1;

Protein crystallography data

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One, PDB code: 4cmu was solved by M.A.Mctigue, Y.L.Deng, W.Liu, A.Brooun, A.E.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 52.47 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.830, 57.300, 104.940, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 22.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One (pdb code 4cmu). 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 the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One, PDB code: 4cmu:

Fluorine binding site 1 out of 1 in 4cmu

Go back to Fluorine Binding Sites List in 4cmu
Fluorine binding site 1 out of 1 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One


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 the Inhibitor (10R)-7-Amino-12-Fluoro-1,3,10, 16-Tetramethyl-16,17-Dihydro-1H-8,4-(Metheno)Pyrazolo(4,3- H)(2,5,11)Benzoxadiazacyclotetradecin-15(10H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2401

b:33.3
occ:1.00
 F16 A:IV72401 0.0 33.3 1.0
C14 A:IV72401 1.3 31.2 1.0
C13 A:IV72401 2.4 33.2 1.0
C15 A:IV72401 2.4 32.1 1.0
C A:GLY1269 3.0 21.5 1.0
N A:ASP1270 3.2 21.9 1.0
CA A:GLY1269 3.3 19.9 1.0
O A:ASN1254 3.3 17.8 1.0
CB A:ASP1270 3.5 22.9 1.0
O A:GLY1269 3.5 23.6 1.0
C A:ASN1254 3.5 16.9 1.0
C12 A:IV72401 3.7 31.4 1.0
C10 A:IV72401 3.7 32.1 1.0
CG A:LEU1256 3.7 22.1 1.0
CA A:ASP1270 3.8 21.7 1.0
CA A:ASN1254 3.8 18.4 1.0
CD1 A:LEU1256 3.9 24.5 1.0
N A:GLY1269 3.9 18.3 1.0
CD2 A:LEU1256 4.2 22.9 1.0
C11 A:IV72401 4.2 32.5 1.0
O A:ARG1253 4.2 17.8 1.0
N A:CYS1255 4.3 16.0 1.0
C A:CYS1255 4.6 17.1 1.0
CA A:CYS1255 4.7 16.2 1.0
O A:CYS1255 4.7 17.4 1.0
CB A:ASN1254 4.7 16.8 1.0
CG A:ASP1270 4.8 26.2 1.0
O A:HOH2147 4.9 44.5 1.0
N A:ASN1254 4.9 17.2 1.0
C9 A:IV72401 5.0 31.2 1.0
C A:ARG1253 5.0 18.6 1.0
CB A:LEU1256 5.0 18.3 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.M.Dinh, L.D.Engstrom, M.He, J.E.Hoffman, R.L.Hoffman, Q.Huang, J.Kath, R.S.Kania, H.Lam, J.L.Lam, P.T.Le, L.Lingardo, W.Liu, M.A.Mctigue, C.L.Palmer, N.W.Sach, T.Smeal, G.L.Smith, A.E.Stewart, S.L.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 Alk/ROS1 with Pre- Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations. J.Med.Chem. V. 57 4720 2014.
ISSN: ISSN 0022-2623
PubMed: 24819116
DOI: 10.1021/JM500261Q
Page generated: Thu Aug 1 00:45:35 2024

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