Chlorine in PDB 7zks: SRPK1 in Complex with Inhibitor

All present enzymatic activity of SRPK1 in Complex with Inhibitor:
2.7.11.1;

The structure of SRPK1 in Complex with Inhibitor, PDB code: 7zks was solved by U.Graedler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.31 / 2.28
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.877, 74.877, 309.168, 90, 90, 120
R / Rfree (%)	24.3 / 29

The structure of SRPK1 in Complex with Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the SRPK1 in Complex with Inhibitor (pdb code 7zks). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the SRPK1 in Complex with Inhibitor, PDB code: 7zks:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the SRPK1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of SRPK1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:50.1 occ:1.00 CL26 A:IXQ701 0.0 50.1 1.0 C25 A:IXQ701 1.7 48.7 1.0 C24 A:IXQ701 2.7 48.1 1.0 C27 A:IXQ701 2.7 47.9 1.0 F28 A:IXQ701 2.9 47.7 1.0 CE2 A:TYR227 3.5 66.0 1.0 CD1 A:LEU231 3.7 73.5 1.0 NE2 A:HIS170 3.8 46.8 1.0 CE1 A:HIS170 3.8 46.7 1.0 OH A:TYR227 3.9 69.1 1.0 C23 A:IXQ701 4.0 47.3 1.0 C29 A:IXQ701 4.0 47.3 1.0 CZ A:TYR227 4.2 67.2 1.0 CD2 A:LEU86 4.2 51.5 1.0 CD2 A:TYR227 4.5 65.1 1.0 C30 A:IXQ701 4.5 47.0 1.0 ND1 A:HIS170 4.5 46.1 1.0 CD2 A:HIS170 4.5 45.5 1.0 CG1 A:VAL223 4.6 55.3 1.0 CG2 A:VAL223 4.6 55.6 1.0 CA A:GLY169 4.8 45.9 1.0 CG A:HIS170 4.9 44.6 1.0

Chlorine binding site 2 out of 2 in the SRPK1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of SRPK1 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:48.4 occ:1.00 O A:HOH806 3.1 43.7 1.0 N A:ASP497 3.2 42.4 1.0 N14 A:IXQ701 3.3 48.9 1.0 CA A:ASP497 3.8 43.2 1.0 C11 A:IXQ701 3.8 52.5 1.0 CZ A:PHE165 3.8 46.1 1.0 CB A:ALA496 3.9 41.4 1.0 C20 A:IXQ701 4.0 46.5 1.0 CE2 A:PHE165 4.1 46.2 1.0 C15 A:IXQ701 4.1 47.1 1.0 CG2 A:VAL145 4.1 46.1 1.0 CE1 A:PHE165 4.1 46.5 1.0 C A:ALA496 4.2 42.1 1.0 C13 A:IXQ701 4.2 50.5 1.0 CA A:ALA496 4.2 41.5 1.0 NZ A:LYS109 4.4 61.0 1.0 CG1 A:VAL145 4.5 46.7 1.0 C12 A:IXQ701 4.5 52.3 1.0 OE2 A:GLU124 4.6 56.2 1.0 CB A:ASP497 4.6 45.9 1.0 CD2 A:PHE165 4.6 45.6 1.0 CD1 A:PHE165 4.6 45.6 1.0 CB A:VAL145 4.7 46.0 1.0 C10 A:IXQ701 4.7 52.9 1.0 CG A:PHE165 4.9 44.9 1.0 N A:LEU498 4.9 42.9 1.0 C A:ASP497 4.9 43.0 1.0

M.Schroder, M.Leiendecker, U.Gradler, J.Braun, A.Blum, M.Wanior, B.T.Berger, A.Kramer, S.Muller, C.Esdar, S.Knapp, T.Heinrich. Msc-1186, A Highly Selective Pan-Srpk Inhibitor Based on An Exceptionally Decorated Benzimidazole-Pyrimidine Core. J.Med.Chem. V. 66 837 2023.
ISSN: ISSN 0022-2623
PubMed: 36516476
DOI: 10.1021/ACS.JMEDCHEM.2C01705