Fluorine in PDB 4at4: Crystal Structure of Trkb Kinase Domain in Complex with EX429

All present enzymatic activity of Crystal Structure of Trkb Kinase Domain in Complex with EX429:
2.7.10.1;

The structure of Crystal Structure of Trkb Kinase Domain in Complex with EX429, PDB code: 4at4 was solved by T.Bertrand, M.Kothe, J.Liu, A.Dupuy, A.Rak, P.F.Berne, S.Davis, T.Gladysheva, C.Valtre, J.Y.Crenne, M.Mathieu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.55 / 2.36
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.080, 95.360, 46.060, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of Trkb Kinase Domain in Complex with EX429 (pdb code 4at4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Trkb Kinase Domain in Complex with EX429, PDB code: 4at4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Trkb Kinase Domain in Complex with EX429


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 Trkb Kinase Domain in Complex with EX429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1839 b:30.2 occ:1.00 FAF A:T6E1839 0.0 30.2 1.0 CBG A:T6E1839 1.3 29.4 1.0 FAE A:T6E1839 2.1 30.1 1.0 FAG A:T6E1839 2.1 29.8 1.0 CBA A:T6E1839 2.4 27.4 1.0 CAP A:T6E1839 3.3 26.4 1.0 CAK A:T6E1839 3.3 26.8 1.0 CD2 A:LEU611 3.4 29.5 1.0 CG2 A:ILE616 3.6 20.6 1.0 CD2 A:LEU683 3.9 23.8 1.0 CG A:LEU611 4.4 27.4 1.0 CD1 A:ILE616 4.4 28.1 1.0 CD2 A:LEU608 4.4 30.9 1.0 CE2 A:PHE688 4.5 27.7 1.0 CAY A:T6E1839 4.5 25.8 1.0 CAH A:T6E1839 4.6 26.2 1.0 CD1 A:LEU683 4.7 21.8 1.0 CB A:LEU611 4.7 22.8 1.0 O A:ILE708 4.8 20.8 1.0 CB A:ILE616 4.8 20.1 1.0 CG1 A:ILE616 4.9 20.6 1.0 CD2 A:PHE688 4.9 24.8 1.0 CG A:LEU683 4.9 21.8 1.0 CZ A:PHE688 5.0 25.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Trkb Kinase Domain in Complex with EX429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Trkb Kinase Domain in Complex with EX429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1839 b:29.8 occ:1.00 FAG A:T6E1839 0.0 29.8 1.0 CBG A:T6E1839 1.3 29.4 1.0 FAF A:T6E1839 2.1 30.2 1.0 FAE A:T6E1839 2.1 30.1 1.0 CBA A:T6E1839 2.4 27.4 1.0 CAP A:T6E1839 2.8 26.4 1.0 O A:ILE708 3.1 20.8 1.0 CA A:GLY709 3.5 18.9 1.0 C A:ILE708 3.6 21.4 1.0 CAK A:T6E1839 3.6 26.8 1.0 N A:GLY709 3.8 18.6 1.0 C A:GLY709 3.8 23.8 1.0 CG2 A:ILE616 4.1 20.6 1.0 O A:GLY709 4.2 23.1 1.0 CAY A:T6E1839 4.2 25.8 1.0 CG2 A:ILE708 4.3 20.4 1.0 N A:ASP710 4.4 21.6 1.0 CD1 A:ILE616 4.4 28.1 1.0 CD2 A:HIS690 4.5 21.7 1.0 NE2 A:HIS690 4.5 21.4 1.0 CG1 A:VAL617 4.5 20.9 1.0 CB A:ILE708 4.6 19.9 1.0 OAD A:T6E1839 4.6 24.5 1.0 CA A:ILE708 4.7 16.8 1.0 CAH A:T6E1839 4.8 26.2 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Trkb Kinase Domain in Complex with EX429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Trkb Kinase Domain in Complex with EX429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1839 b:30.1 occ:1.00 FAE A:T6E1839 0.0 30.1 1.0 CBG A:T6E1839 1.3 29.4 1.0 FAF A:T6E1839 2.1 30.2 1.0 FAG A:T6E1839 2.1 29.8 1.0 CBA A:T6E1839 2.4 27.4 1.0 CAK A:T6E1839 2.8 26.8 1.0 CD2 A:HIS690 3.3 21.7 1.0 CE2 A:PHE688 3.5 27.7 1.0 CAP A:T6E1839 3.6 26.4 1.0 CD1 A:LEU683 3.8 21.8 1.0 NE2 A:HIS690 3.8 21.4 1.0 CD2 A:LEU683 4.1 23.8 1.0 CD2 A:PHE688 4.2 24.8 1.0 CZ A:PHE688 4.2 25.8 1.0 CAH A:T6E1839 4.2 26.2 1.0 CG A:HIS690 4.3 20.2 1.0 O A:HOH2113 4.4 39.3 1.0 CG A:LEU683 4.6 21.8 1.0 CD2 A:LEU611 4.6 29.5 1.0 CG2 A:ILE708 4.7 20.4 1.0 CAY A:T6E1839 4.8 25.8 1.0 O A:GLY709 4.8 23.1 1.0 C A:GLY709 4.9 23.8 1.0 CD1 A:ILE616 4.9 28.1 1.0 O A:ILE708 4.9 20.8 1.0 CB A:HIS690 5.0 17.1 1.0 CE1 A:HIS690 5.0 21.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Trkb Kinase Domain in Complex with EX429


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Trkb Kinase Domain in Complex with EX429 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1839 b:26.0 occ:1.00 F1 A:T6E1839 0.0 26.0 1.0 CAJ A:T6E1839 1.3 25.9 1.0 CAH A:T6E1839 2.4 26.2 1.0 CAY A:T6E1839 2.4 25.8 1.0 NAU A:T6E1839 2.8 25.3 1.0 O A:HOH2028 3.0 31.3 1.0 OE2 A:GLU604 3.0 62.7 1.0 O A:HOH2027 3.3 40.2 1.0 CAK A:T6E1839 3.7 26.8 1.0 CAP A:T6E1839 3.7 26.4 1.0 CAV A:T6E1839 3.9 24.5 1.0 O A:ASP710 4.0 27.3 1.0 CD A:GLU604 4.0 64.1 1.0 CD1 A:LEU608 4.1 28.8 1.0 CBA A:T6E1839 4.2 27.4 1.0 CB A:ASP710 4.2 24.0 1.0 CD2 A:LEU608 4.3 30.9 1.0 NAT A:T6E1839 4.5 24.1 1.0 OE1 A:GLU604 4.6 59.2 1.0 OD2 A:ASP710 4.6 38.6 1.0 OAD A:T6E1839 4.7 24.5 1.0 CG A:LEU608 4.7 28.6 1.0 CG A:ASP710 4.8 32.1 1.0 C A:ASP710 4.9 27.7 1.0

T.Bertrand, M.Kothe, J.Liu, A.Dupuy, A.Rak, P.F.Berne, S.Davis, T.Gladysheva, C.Valtre, J.Y.Crenne, M.Mathieu. The Crystal Structures of Trka and Trkb Suggest Key Regions For Achieving Selective Inhibition. J.Mol.Biol. V. 423 439 2012.
ISSN: ISSN 0022-2836
PubMed: 22902478
DOI: 10.1016/J.JMB.2012.08.002