Fluorine in PDB 4l6q: ROCK2 in Complex with Benzoxaborole

All present enzymatic activity of ROCK2 in Complex with Benzoxaborole:
2.7.11.1;

The structure of ROCK2 in Complex with Benzoxaborole, PDB code: 4l6q was solved by F.Rock, K.Jarnagin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.50 / 2.79
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.465, 147.518, 91.214, 90.00, 125.17, 90.00
R / Rfree (%)	22.2 / 28.1

The binding sites of Fluorine atom in the ROCK2 in Complex with Benzoxaborole (pdb code 4l6q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the ROCK2 in Complex with Benzoxaborole, PDB code: 4l6q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the ROCK2 in Complex with Benzoxaborole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ROCK2 in Complex with Benzoxaborole within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:84.0 occ:1.00 F7 A:1WU501 0.0 84.0 1.0 C3 A:1WU501 1.3 74.3 1.0 C5 A:1WU501 2.3 74.4 1.0 C1 A:1WU501 2.4 71.1 1.0 O10 A:1WU501 2.7 65.6 1.0 CE A:LYS121 3.2 68.3 1.0 O A:HOH603 3.3 57.3 1.0 CG2 A:VAL106 3.3 64.2 1.0 NZ A:LYS121 3.5 65.6 1.0 C2 A:1WU501 3.6 71.0 1.0 C6 A:1WU501 3.6 70.9 1.0 C15 A:1WU501 4.0 64.2 1.0 CD A:LYS121 4.0 64.5 1.0 C4 A:1WU501 4.1 71.0 1.0 CG A:LYS121 4.3 60.0 1.0 C16 A:1WU501 4.6 66.4 1.0 CB A:VAL106 4.7 63.5 1.0 OD2 A:ASP232 4.9 61.8 1.0 C8 A:1WU501 4.9 73.7 1.0

Fluorine binding site 2 out of 2 in the ROCK2 in Complex with Benzoxaborole


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ROCK2 in Complex with Benzoxaborole within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:86.6 occ:1.00 F7 B:1WU501 0.0 86.6 1.0 C3 B:1WU501 1.3 75.7 1.0 C1 B:1WU501 2.3 71.9 1.0 C5 B:1WU501 2.4 79.0 1.0 NZ B:LYS121 2.5 85.1 1.0 O10 B:1WU501 2.6 64.8 1.0 CE B:LYS121 3.0 81.7 1.0 CG2 B:VAL106 3.3 70.5 1.0 C2 B:1WU501 3.6 75.3 1.0 C6 B:1WU501 3.7 78.4 1.0 CG B:LYS121 3.8 73.8 1.0 C15 B:1WU501 3.8 60.1 1.0 CD B:LYS121 3.9 79.7 1.0 O B:HOH602 3.9 45.6 1.0 C4 B:1WU501 4.1 77.0 1.0 C16 B:1WU501 4.5 60.7 1.0 CB B:VAL106 4.7 69.8 1.0 C13 B:1WU501 4.8 58.4 1.0 CB B:LYS121 5.0 66.5 1.0

T.Akama, C.Dong, C.Virtucio, D.Sullivan, Y.Zhou, Y.K.Zhang, F.Rock, Y.Freund, L.Liu, W.Bu, A.Wu, X.Q.Fan, K.Jarnagin. Linking Phenotype to Kinase: Identification of A Novel Benzoxaborole Hinge-Binding Motif For Kinase Inhibition and Development of High-Potency Rho Kinase Inhibitors. J.Pharmacol.Exp.Ther. V. 347 615 2013.
ISSN: ISSN 0022-3565
PubMed: 24049062
DOI: 10.1124/JPET.113.207662