Fluorine in PDB 4aoj: Human Trka in Complex with the Inhibitor Az-23

All present enzymatic activity of Human Trka in Complex with the Inhibitor Az-23:
2.7.10.1;

The structure of Human Trka in Complex with the Inhibitor Az-23, PDB code: 4aoj was solved by T.Wang, M.L.Lamb, M.H.Block, A.M.Davies, Y.Han, E.Hoffmann, S.Ioannidis, J.A.Josey, Z.Liu, P.D.Lyne, T.Macintyre, P.J.Mohr, C.A.Omer, T.Sjogren, K.Thress, B.Wang, H.Wang, D.Yu, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.75
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	130.727, 158.419, 152.577, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 24.2

The structure of Human Trka in Complex with the Inhibitor Az-23 also contains other interesting chemical elements:

Chlorine	(Cl)	3 atoms
Zinc	(Zn)	6 atoms

The binding sites of Fluorine atom in the Human Trka in Complex with the Inhibitor Az-23 (pdb code 4aoj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Trka in Complex with the Inhibitor Az-23, PDB code: 4aoj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:32.4 occ:1.00 F1 A:V4Z900 0.0 32.4 1.0 C14 A:V4Z900 1.4 26.3 1.0 C13 A:V4Z900 2.4 22.2 1.0 C15 A:V4Z900 2.4 27.5 1.0 C A:ASN655 3.1 26.9 1.0 O A:ASN655 3.3 26.3 1.0 CA A:GLY667 3.4 39.7 1.0 C A:GLY667 3.4 42.2 1.0 CA A:ASN655 3.5 26.2 1.0 N A:CYS656 3.5 26.1 1.0 C12 A:V4Z900 3.6 25.4 1.0 N4 A:V4Z900 3.6 30.6 1.0 N A:ASP668 3.7 44.8 1.0 CG A:LEU657 3.7 28.7 1.0 O A:ARG654 3.8 30.3 1.0 O A:CYS656 3.8 25.2 1.0 C A:CYS656 3.9 25.7 1.0 O A:GLY667 3.9 42.3 1.0 CB A:ASP668 3.9 48.7 1.0 N A:GLY667 4.0 36.4 1.0 CA A:CYS656 4.1 25.2 1.0 C11 A:V4Z900 4.1 29.1 1.0 CD2 A:LEU657 4.2 27.3 1.0 CD1 A:LEU657 4.2 28.2 1.0 N A:ASN655 4.4 26.2 1.0 CA A:ASP668 4.4 48.1 1.0 N A:LEU657 4.4 25.5 1.0 C A:ARG654 4.5 29.0 1.0 CB A:ASN655 4.6 25.4 1.0 CB A:LEU657 4.8 27.0 1.0 OD1 A:ASN655 4.9 27.0 1.0 CA A:LEU657 5.0 26.7 1.0

Fluorine binding site 2 out of 3 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:38.1 occ:1.00 F1 B:V4Z900 0.0 38.1 1.0 C14 B:V4Z900 1.4 31.4 1.0 C13 B:V4Z900 2.3 28.4 1.0 C15 B:V4Z900 2.4 31.1 1.0 C B:ASN655 3.2 32.4 1.0 O B:ASN655 3.2 32.8 1.0 CA B:GLY667 3.5 41.1 1.0 C B:GLY667 3.5 44.5 1.0 CA B:ASN655 3.5 32.6 1.0 C12 B:V4Z900 3.6 27.6 1.0 N4 B:V4Z900 3.6 31.2 1.0 N B:CYS656 3.7 31.2 1.0 N B:ASP668 3.7 48.1 1.0 CG B:LEU657 3.7 33.1 1.0 CB B:ASP668 3.8 53.1 1.0 O B:ARG654 3.8 35.2 1.0 O B:GLY667 3.9 44.9 1.0 O B:CYS656 4.0 30.7 1.0 C11 B:V4Z900 4.0 27.9 1.0 C B:CYS656 4.0 30.5 1.0 N B:GLY667 4.1 36.8 1.0 CD2 B:LEU657 4.1 32.0 1.0 CD1 B:LEU657 4.2 33.1 1.0 CA B:CYS656 4.2 30.4 1.0 CA B:ASP668 4.4 52.4 1.0 N B:ASN655 4.4 32.6 1.0 CB B:ASN655 4.5 32.4 1.0 C B:ARG654 4.6 33.6 1.0 N B:LEU657 4.6 29.8 1.0 CG B:ASP668 4.8 57.5 1.0 OD1 B:ASN655 4.8 41.9 1.0 CB B:LEU657 4.9 31.3 1.0

Fluorine binding site 3 out of 3 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range: probe atom residue distance (Å) B Occ C:F900 b:50.1 occ:1.00 F1 C:V4Z900 0.0 50.1 1.0 C14 C:V4Z900 1.3 46.8 1.0 C13 C:V4Z900 2.3 44.1 1.0 C15 C:V4Z900 2.4 44.9 1.0 C C:ASN655 3.2 40.1 1.0 O C:ASN655 3.3 40.8 1.0 CA C:GLY667 3.4 46.3 1.0 C C:GLY667 3.4 48.8 1.0 CA C:ASN655 3.5 40.7 1.0 N C:ASP668 3.5 52.1 1.0 C12 C:V4Z900 3.6 41.7 1.0 N4 C:V4Z900 3.6 43.2 1.0 N C:CYS656 3.7 38.9 1.0 CG C:LEU657 3.7 40.5 1.0 CB C:ASP668 3.8 57.0 1.0 O C:ARG654 3.8 42.6 1.0 CD1 C:LEU657 3.9 39.7 1.0 O C:GLY667 3.9 48.7 1.0 O C:CYS656 4.0 38.0 1.0 C C:CYS656 4.0 38.6 1.0 N C:GLY667 4.0 43.2 1.0 C11 C:V4Z900 4.1 39.1 1.0 CA C:CYS656 4.1 38.8 1.0 CA C:ASP668 4.3 56.5 1.0 CD2 C:LEU657 4.3 34.6 1.0 N C:ASN655 4.4 41.3 1.0 C C:ARG654 4.5 41.4 1.0 N C:LEU657 4.5 38.8 1.0 CB C:ASN655 4.6 40.5 1.0 CB C:LEU657 4.8 40.1 1.0 OD1 C:ASN655 5.0 42.9 1.0

T.Wang, M.L.Lamb, M.H.Block, A.M.Davies, Y.Han, E.Hoffmann, S.Ioannidis, J.A.Josey, Z.Liu, P.D.Lyne, T.Macintyre, P.J.Mohr, C.A.Omer, T.Sjogren, K.Thress, B.Wang, H.Wang, D.Yu, H.Zhang. Discovery of Disubstituted Imidazo[4,5-B]Pyridines and Purines As Potent Trka Inhibitors Acs Med.Chem.Lett. V. 3 705 2012.
ISSN: ISSN 1948-5875
PubMed: 24900538
DOI: 10.1021/ML300074J