Fluorine in PDB 4yvc: Rock 1 Bound to Thiazole Inhibitor

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

The structure of Rock 1 Bound to Thiazole Inhibitor, PDB code: 4yvc 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)	19.87 / 3.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.430, 181.430, 91.504, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.1

The binding sites of Fluorine atom in the Rock 1 Bound to Thiazole Inhibitor (pdb code 4yvc). 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 Thiazole Inhibitor, PDB code: 4yvc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Rock 1 Bound to 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 Thiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:92.3 occ:1.00 F21 A:4KH501 0.0 92.3 1.0 C4 A:4KH501 1.4 89.7 1.0 C3 A:4KH501 2.4 88.8 1.0 C5 A:4KH501 2.4 87.3 1.0 N9 A:4KH501 2.8 82.5 1.0 C7 A:4KH501 2.8 86.1 1.0 CG2 A:VAL90 3.4 63.6 1.0 CA A:GLY83 3.4 66.7 1.0 C2 A:4KH501 3.6 86.8 1.0 C A:GLY83 3.7 75.6 1.0 C6 A:4KH501 3.7 84.1 1.0 N A:ARG84 3.9 73.3 1.0 O8 A:4KH501 3.9 86.5 1.0 C10 A:4KH501 3.9 78.3 1.0 CB A:VAL90 3.9 65.0 1.0 C1 A:4KH501 4.1 83.8 1.0 CZ A:PHE87 4.1 82.4 1.0 O A:GLY83 4.3 77.1 1.0 N11 A:4KH501 4.4 76.1 1.0 N A:GLY83 4.4 66.5 1.0 O A:ARG84 4.6 81.8 1.0 CA A:ARG84 4.7 74.4 1.0 CE1 A:PHE87 4.7 83.8 1.0 C A:ARG84 4.7 80.8 1.0 CG1 A:VAL90 4.9 63.5 1.0 N A:VAL90 4.9 66.2 1.0

Fluorine binding site 2 out of 2 in the Rock 1 Bound to 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 Thiazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:78.9 occ:1.00 F21 B:4KH501 0.0 78.9 1.0 C4 B:4KH501 1.4 77.1 1.0 C3 B:4KH501 2.4 76.3 1.0 C5 B:4KH501 2.4 74.3 1.0 N9 B:4KH501 2.7 74.9 1.0 C7 B:4KH501 2.8 72.3 1.0 CG2 B:VAL90 3.3 60.0 1.0 CA B:GLY83 3.4 62.3 1.0 C2 B:4KH501 3.6 74.5 1.0 C6 B:4KH501 3.7 73.6 1.0 N B:ARG84 3.8 66.8 1.0 C B:GLY83 3.8 68.2 1.0 C10 B:4KH501 3.9 74.3 1.0 CB B:VAL90 3.9 61.2 1.0 O8 B:4KH501 3.9 68.9 1.0 C1 B:4KH501 4.1 74.0 1.0 N11 B:4KH501 4.3 76.6 1.0 CZ B:PHE87 4.5 100.0 1.0 N B:GLY83 4.6 62.7 1.0 O B:GLY83 4.6 67.7 1.0 CG1 B:VAL90 4.7 59.8 1.0 CA B:ARG84 4.8 68.6 1.0 O B:ARG84 4.8 77.3 1.0 C B:ARG84 4.8 77.0 1.0 N B:VAL90 5.0 62.1 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