Fluorine in PDB 6d20: Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors

Enzymatic activity of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors

All present enzymatic activity of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors, PDB code: 6d20 was solved by S.E.Greasley, E.Johnson, M.L.Kraus, C.N.Cronin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.47 / 1.94
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.940, 45.810, 79.490, 90.00, 127.04, 90.00
R / Rfree (%) 17 / 20.7

Other elements in 6d20:

The structure of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors (pdb code 6d20). 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 Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors, PDB code: 6d20:

Fluorine binding site 1 out of 1 in 6d20

Go back to Fluorine Binding Sites List in 6d20
Fluorine binding site 1 out of 1 in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:26.4
occ:1.00
 F A:FQD801 0.0 26.4 1.0
C9 A:FQD801 1.4 24.0 1.0
C10 A:FQD801 2.3 22.3 1.0
C11 A:FQD801 2.3 19.5 1.0
CB A:LEU512 3.2 13.2 1.0
CD1 A:PHE525 3.4 19.2 1.0
C7 A:FQD801 3.6 19.3 1.0
C8 A:FQD801 3.6 20.9 1.0
CE1 A:PHE525 3.7 20.0 1.0
C A:LEU512 3.9 19.3 1.0
N A:TRP514 4.0 16.2 1.0
C5 A:FQD801 4.1 22.2 1.0
CA A:LEU512 4.1 14.2 1.0
N A:LYS513 4.1 15.8 1.0
CD1 A:LEU512 4.2 17.4 1.0
O A:LEU512 4.2 19.3 1.0
CG A:LEU512 4.2 16.4 1.0
C A:TRP514 4.3 20.6 1.0
CG A:PHE525 4.3 17.7 1.0
O A:TRP514 4.3 20.6 1.0
CA A:TRP514 4.4 18.1 1.0
C A:LYS513 4.4 20.2 1.0
CZ A:PHE525 4.7 20.7 1.0
N A:GLU515 4.8 16.4 1.0
CA A:LYS513 4.8 15.9 1.0
CB A:PHE525 4.8 15.6 1.0
CD2 A:LEU512 5.0 13.8 1.0

Reference:

S.K.Bagal, K.Omoto, D.C.Blakemore, P.J.Bungay, J.G.Bilsland, P.J.Clarke, M.S.Corbett, C.N.Cronin, J.J.Cui, R.Dias, N.J.Flanagan, S.E.Greasley, R.Grimley, E.Johnson, D.Fengas, L.Kitching, M.L.Kraus, I.Mcalpine, A.Nagata, G.J.Waldron, J.S.Warmus. Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted Trka Kinase Inhibitors. J. Med. Chem. V. 62 247 2019.
ISSN: ISSN 1520-4804
PubMed: 29672039
DOI: 10.1021/ACS.JMEDCHEM.8B00280
Page generated: Sun Dec 13 12:47:23 2020

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