Fluorine in PDB 5bml: Rock 1 Bound to A Pyridine Thiazole Inhibitor

All present enzymatic activity of Rock 1 Bound to A Pyridine Thiazole Inhibitor:
2.7.11.1;

The structure of Rock 1 Bound to A Pyridine Thiazole Inhibitor, PDB code: 5bml was solved by M.D.Jacobs, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.90 / 2.95
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	182.590, 182.590, 91.390, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 23.5

The binding sites of Fluorine atom in the Rock 1 Bound to A Pyridine Thiazole Inhibitor (pdb code 5bml). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Rock 1 Bound to A Pyridine Thiazole Inhibitor, PDB code: 5bml:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Rock 1 Bound to A Pyridine Thiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rock 1 Bound to A Pyridine Thiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:65.1 occ:1.00 F27 A:4TW501 0.0 65.1 1.0 C25 A:4TW501 1.4 60.9 1.0 N24 A:4TW501 2.3 61.2 1.0 C26 A:4TW501 2.4 56.0 1.0 CD1 A:ILE82 3.1 66.7 1.0 CZ A:PHE368 3.2 69.5 1.0 CE1 A:PHE368 3.5 69.6 1.0 CD1 A:TYR155 3.5 57.3 1.0 C23 A:4TW501 3.5 59.6 1.0 CE1 A:TYR155 3.6 58.8 1.0 C21 A:4TW501 3.6 57.2 1.0 O A:MET156 3.8 57.9 1.0 C22 A:4TW501 4.1 58.2 1.0 N A:MET156 4.2 53.6 1.0 CE2 A:PHE368 4.2 73.7 1.0 CB A:ALA103 4.3 60.4 1.0 CD1 A:LEU205 4.4 61.7 1.0 CG1 A:ILE82 4.5 68.5 1.0 C A:MET156 4.5 58.0 1.0 CB A:MET156 4.6 53.7 1.0 CD1 A:PHE368 4.6 70.6 1.0 CA A:MET156 4.7 52.6 1.0 CG A:TYR155 4.8 56.3 1.0 C18 A:4TW501 4.9 57.0 1.0 CZ A:TYR155 4.9 66.3 1.0

Fluorine binding site 2 out of 2 in the Rock 1 Bound to A Pyridine Thiazole Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Rock 1 Bound to A Pyridine Thiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:69.0 occ:1.00 F27 B:4TW501 0.0 69.0 1.0 C25 B:4TW501 1.3 71.2 1.0 N24 B:4TW501 2.3 73.0 1.0 C26 B:4TW501 2.3 71.4 1.0 CD1 B:ILE82 3.2 63.8 1.0 CZ B:PHE368 3.3 73.9 1.0 CD1 B:TYR155 3.4 63.9 1.0 CE1 B:TYR155 3.5 65.0 1.0 C23 B:4TW501 3.6 71.5 1.0 CE1 B:PHE368 3.6 75.5 1.0 C21 B:4TW501 3.6 70.9 1.0 O B:MET156 3.6 63.8 1.0 N B:MET156 4.0 59.9 1.0 C22 B:4TW501 4.1 72.0 1.0 CE2 B:PHE368 4.3 76.8 1.0 CB B:ALA103 4.4 57.6 1.0 C B:MET156 4.4 63.7 1.0 CD1 B:LEU205 4.5 60.8 1.0 CB B:MET156 4.5 60.2 1.0 CA B:MET156 4.6 59.3 1.0 CG1 B:ILE82 4.6 66.8 1.0 CG B:TYR155 4.6 63.5 1.0 CD1 B:PHE368 4.7 75.8 1.0 CA B:TYR155 4.8 61.3 1.0 CZ B:TYR155 4.9 71.3 1.0 C18 B:4TW501 4.9 67.4 1.0 C B:TYR155 4.9 64.5 1.0

J.Green, J.Cao, U.K.Bandarage, H.Gao, J.Court, C.Marhefka, M.Jacobs, P.Taslimi, D.Newsome, T.Nakayama, S.Shah, S.Rodems. Design, Synthesis, and Structure-Activity Relationships of Pyridine-Based Rho Kinase (Rock) Inhibitors. J.Med.Chem. V. 58 5028 2015.
ISSN: ISSN 0022-2623
PubMed: 26039570
DOI: 10.1021/ACS.JMEDCHEM.5B00424