Fluorine in PDB 7ats: The LIMK1 Kinase Domain Bound to LIJTF500127

All present enzymatic activity of The LIMK1 Kinase Domain Bound to LIJTF500127:
2.7.11.1;

The structure of The LIMK1 Kinase Domain Bound to LIJTF500127, PDB code: 7ats was solved by S.Mathea, D.Chatterjee, F.Preuss, S.Yamamoto, M.Tawada, I.Nomura, T.Takagi, M.Ahmed, W.Little, S.Mueller-Knapp, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.71 / 2.80
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	81.096, 81.096, 173.953, 90.00, 90.00, 120.00
R / Rfree (%)	24.8 / 31.2

The structure of The LIMK1 Kinase Domain Bound to LIJTF500127 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the The LIMK1 Kinase Domain Bound to LIJTF500127 (pdb code 7ats). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The LIMK1 Kinase Domain Bound to LIJTF500127, PDB code: 7ats:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The LIMK1 Kinase Domain Bound to LIJTF500127


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The LIMK1 Kinase Domain Bound to LIJTF500127 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:85.6 occ:1.00 F A:RXQ701 0.0 85.6 1.0 C A:RXQ701 1.4 87.7 1.0 C1 A:RXQ701 2.3 86.0 1.0 C11 A:RXQ701 2.3 84.5 1.0 C12 A:RXQ701 2.8 84.6 1.0 CG1 A:VAL366 3.0 80.0 1.0 C13 A:RXQ701 3.2 83.1 1.0 C14 A:RXQ701 3.3 80.2 1.0 OG1 A:THR413 3.5 75.4 1.0 C10 A:RXQ701 3.6 83.0 1.0 C2 A:RXQ701 3.6 78.8 1.0 O2 A:RXQ701 3.7 87.0 1.0 CB A:ALA353 3.8 93.3 1.0 CB A:VAL366 3.9 76.5 1.0 C3 A:RXQ701 4.1 81.4 1.0 O A:VAL366 4.2 84.2 1.0 C A:VAL366 4.3 80.3 1.0 CB A:LYS368 4.3 92.3 1.0 N A:LYS368 4.3 85.8 1.0 C A:MET367 4.4 85.7 1.0 C19 A:RXQ701 4.4 78.5 1.0 N A:MET367 4.5 82.1 1.0 N1 A:RXQ701 4.5 80.8 1.0 O A:MET367 4.6 86.9 1.0 CA A:ALA353 4.6 97.8 1.0 CA A:LYS368 4.6 90.6 1.0 F1 A:RXQ701 4.7 87.5 1.0 CA A:VAL366 4.7 80.8 1.0 CB A:THR413 4.8 76.4 1.0 CA A:MET367 4.9 81.4 1.0 CG2 A:VAL366 5.0 75.2 1.0

Fluorine binding site 2 out of 2 in the The LIMK1 Kinase Domain Bound to LIJTF500127


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The LIMK1 Kinase Domain Bound to LIJTF500127 within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:87.5 occ:1.00 F1 A:RXQ701 0.0 87.5 1.0 C10 A:RXQ701 1.3 83.0 1.0 C3 A:RXQ701 2.3 81.4 1.0 C11 A:RXQ701 2.4 84.5 1.0 N A:RXQ701 2.8 85.7 1.0 C12 A:RXQ701 2.8 84.6 1.0 O2 A:RXQ701 3.0 87.0 1.0 CB A:ALA477 3.2 77.3 1.0 CB A:ASP478 3.5 82.7 1.0 C A:RXQ701 3.6 87.7 1.0 CD2 A:LEU397 3.6 76.2 1.0 N A:ASP478 3.6 84.4 1.0 C2 A:RXQ701 3.6 78.8 1.0 CA A:ASP478 3.8 86.4 1.0 C13 A:RXQ701 3.8 83.1 1.0 CG A:ASP478 4.1 93.3 1.0 C1 A:RXQ701 4.1 86.0 1.0 C A:ALA477 4.2 81.4 1.0 CA A:ALA477 4.2 79.1 1.0 OD2 A:ASP478 4.3 0.8 1.0 S A:RXQ701 4.4 84.0 1.0 C14 A:RXQ701 4.5 80.2 1.0 F A:RXQ701 4.7 85.6 1.0 OD1 A:ASP478 4.8 99.4 1.0 C19 A:RXQ701 4.8 78.5 1.0 O A:RXQ701 4.9 80.8 1.0

S.Mathea, D.Chatterjee, F.Preuss, S.Yamamoto, M.Tawada, I.Nomura, T.Takagi, M.Ahmed, W.Little, S.Mueller-Knapp, S.Knapp. The LIMK1 Kinase Domain Bound to LIJTF500127 To Be Published.