Chlorine in PDB 2wu7: Crystal Structure of the Human CLK3 in Complex with V25

All present enzymatic activity of Crystal Structure of the Human CLK3 in Complex with V25:
2.7.12.1;

The structure of Crystal Structure of the Human CLK3 in Complex with V25, PDB code: 2wu7 was solved by J.R.C.Muniz, O.Fedorov, O.King, P.Filippakopoulos, A.N.Bullock, C.Phillips, T.Heightman, E.Ugochukwu, F.Von Delft, C.H.Arrowsmith, F.Bracher, K.Huber, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.94 / 2.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.870, 62.200, 75.370, 90.00, 97.97, 90.00
R / Rfree (%)	19.04 / 24.56

The binding sites of Chlorine atom in the Crystal Structure of the Human CLK3 in Complex with V25 (pdb code 2wu7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Human CLK3 in Complex with V25, PDB code: 2wu7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Human CLK3 in Complex with V25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Human CLK3 in Complex with V25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1483 b:24.2 occ:0.50 CL1 A:V251483 0.0 24.2 0.5 CAQ A:V251483 1.8 21.1 1.0 CAP A:V251483 2.7 18.1 1.0 CAU A:V251483 2.8 23.2 1.0 CAB A:V251483 2.9 26.2 1.0 CL2 A:V251483 3.1 17.6 1.0 NAV A:V251483 3.3 25.7 1.0 O A:HOH2043 3.3 34.8 1.0 CB A:ALA184 3.4 5.9 1.0 CD1 A:LEU162 3.7 18.4 1.0 O A:LEU239 4.1 16.1 1.0 CAJ A:V251483 4.1 19.3 1.0 CAT A:V251483 4.2 21.8 1.0 N A:LEU239 4.3 10.7 1.0 CG1 A:VAL170 4.4 14.7 1.0 CD1 A:LEU238 4.5 11.6 1.0 C A:LEU239 4.6 16.2 1.0 CAK A:V251483 4.7 18.7 1.0 CB A:LEU162 4.7 14.2 1.0 CD1 A:LEU290 4.7 13.2 1.0 O A:GLY240 4.7 8.3 1.0 CAS A:V251483 4.8 27.4 1.0 CA A:ALA184 4.8 5.9 1.0 CG A:LEU162 4.8 18.8 1.0 CB A:LEU239 4.8 10.1 1.0 CA A:LEU239 4.8 10.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Human CLK3 in Complex with V25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Human CLK3 in Complex with V25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1483 b:17.6 occ:1.00 CL2 A:V251483 0.0 17.6 1.0 CAP A:V251483 1.7 18.1 1.0 CAQ A:V251483 2.6 21.1 1.0 CAJ A:V251483 2.7 19.3 1.0 CL1 A:V251483 3.1 24.2 0.5 O A:GLU237 3.1 11.9 1.0 CB A:ALA184 3.5 5.9 1.0 CB A:PHE236 3.6 12.2 1.0 N A:LEU239 3.8 10.7 1.0 CD1 A:LEU239 3.8 13.3 1.0 CG A:LEU239 3.9 13.7 1.0 CAU A:V251483 4.0 23.2 1.0 CAK A:V251483 4.0 18.7 1.0 CB A:LEU239 4.1 10.1 1.0 C A:GLU237 4.1 13.8 1.0 CD1 A:LEU290 4.3 13.2 1.0 CA A:LEU238 4.3 8.2 1.0 CG A:PHE236 4.4 14.1 1.0 C A:LEU238 4.4 13.3 1.0 CA A:LEU239 4.5 10.8 1.0 CAT A:V251483 4.5 21.8 1.0 N A:LEU238 4.6 9.3 1.0 CG1 A:VAL220 4.7 16.2 1.0 C A:PHE236 4.7 15.9 1.0 CD2 A:PHE236 4.8 15.2 1.0 N A:GLU237 4.8 12.2 1.0 CA A:PHE236 4.9 10.8 1.0 CA A:ALA184 4.9 5.9 1.0 O A:PHE236 4.9 17.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Human CLK3 in Complex with V25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Human CLK3 in Complex with V25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1489 b:33.0 occ:1.00 N A:HIS331 3.6 11.2 1.0 ND1 A:HIS330 3.7 21.6 1.0 O A:HOH2086 3.9 31.8 1.0 CA A:HIS330 3.9 15.9 1.0 C A:HIS330 4.3 17.2 1.0 O A:GLU329 4.3 17.6 1.0 CE1 A:HIS330 4.4 20.4 1.0 CB A:HIS331 4.5 9.3 1.0 CG A:HIS330 4.5 19.9 1.0 O A:HIS331 4.6 12.4 1.0 CA A:HIS331 4.6 9.7 1.0 CB A:HIS330 4.6 16.8 1.0 N A:HIS330 4.8 17.1 1.0 ND1 A:HIS331 4.9 12.9 1.0 C A:GLU329 5.0 20.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Human CLK3 in Complex with V25


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Human CLK3 in Complex with V25 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1490 b:34.0 occ:1.00 NE A:ARG338 3.5 22.2 1.0 O A:HOH2091 3.6 15.1 1.0 NH1 A:ARG338 3.9 12.7 1.0 O A:HOH2090 4.0 17.6 1.0 CZ A:ARG338 4.2 27.1 1.0 O A:HIS377 4.4 17.5 1.0 CB A:ARG338 4.5 4.9 1.0 CD A:ARG338 4.5 21.3 1.0 O A:HOH2164 4.5 47.0 1.0 CA A:HIS377 4.7 14.4 1.0 C A:HIS377 4.9 17.2 1.0

O.Fedorov, K.Huber, A.Eisenreich, P.Filippakopoulos, O.King, A.N.Bullock, D.Szklarczyk, L.J.Jensen, D.Fabbro, J.Trappe, U.Rauch, F.Bracher, S.Knapp. Specific Clk Inhibitors From A Novel Chemotype For Regulation of Alternative Splicing. Chem.Biol V. 18 67 2011.
ISSN: ISSN 1074-5521
PubMed: 21276940
DOI: 10.1016/J.CHEMBIOL.2010.11.009