Chlorine in PDB 6z52: Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136

All present enzymatic activity of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136:
2.7.12.1;

The structure of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136, PDB code: 6z52 was solved by A.Chaikuad, P.Benderitter, J.Hoflack, A.Denis, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.58 / 2.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.168, 116.909, 71.161, 90.00, 93.15, 90.00
R / Rfree (%)	17.8 / 23

The structure of Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 also contains other interesting chemical elements:

Iodine

(I)

16 atoms

The binding sites of Chlorine atom in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 (pdb code 6z52). 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 CLK3 in Complex with Macrocycle ODS2003136, PDB code: 6z52:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


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 CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl506 b:27.3 occ:0.80 CA A:TRP414 3.6 18.8 1.0 NH1 A:ARG380 3.9 20.3 1.0 C A:TRP414 3.9 18.7 1.0 N A:TRP414 4.0 19.6 1.0 O A:HOH878 4.0 41.3 1.0 N A:ASP415 4.0 18.3 1.0 O A:VAL413 4.1 20.9 1.0 CZ A:ARG380 4.1 20.4 1.0 NE A:ARG380 4.1 19.8 1.0 CD A:ARG380 4.1 18.1 1.0 C A:VAL413 4.3 21.0 1.0 CG1 A:VAL413 4.6 24.8 1.0 O A:TRP414 4.6 17.2 1.0 NH2 A:ARG380 4.7 22.4 1.0 CB A:ASP415 4.8 19.9 1.0 CG2 A:VAL413 4.8 25.5 1.0 CA A:ASP415 4.8 18.8 1.0 CB A:TRP414 4.9 19.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


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 CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:21.8 occ:1.00 N A:LEU144 3.1 24.0 1.0 O A:ILE187 3.3 18.9 1.0 CA A:HIS143 3.3 29.3 1.0 C A:HIS143 3.7 28.1 1.0 CB A:HIS143 3.7 31.2 1.0 ND1 A:HIS143 3.7 37.0 1.0 CG A:LYS169 3.9 29.0 1.0 CA A:GLY168 3.9 26.3 1.0 CE A:LYS169 4.0 35.1 1.0 CG A:HIS143 4.0 33.8 1.0 N A:ARG189 4.1 18.6 1.0 C A:ILE187 4.1 17.7 1.0 N A:LYS169 4.1 22.8 1.0 C A:ILE188 4.1 18.5 1.0 CG2 A:ILE187 4.1 16.4 1.0 CA A:ARG189 4.2 20.6 1.0 O A:ILE188 4.2 18.0 1.0 CB A:LEU144 4.2 21.8 1.0 CA A:LEU144 4.2 22.9 1.0 C A:GLY168 4.3 24.4 1.0 CG A:ARG189 4.3 25.5 1.0 ND1 A:HIS231 4.4 18.6 1.0 O A:GLY142 4.4 31.2 1.0 CD A:LYS169 4.4 32.9 1.0 CB A:ILE187 4.4 17.7 1.0 N A:HIS143 4.5 29.8 1.0 CE1 A:HIS231 4.7 19.7 1.0 O A:LEU144 4.7 22.7 1.0 CB A:LYS169 4.7 26.1 1.0 N A:ILE188 4.8 17.8 1.0 CE1 A:HIS143 4.8 36.8 1.0 CA A:ILE188 4.8 17.9 0.5 CA A:ILE188 4.9 17.8 0.5 C A:GLY142 4.9 33.4 1.0 CB A:ARG189 4.9 22.9 1.0 CA A:ILE187 4.9 17.1 1.0 O A:HIS143 5.0 27.5 1.0 C A:LEU144 5.0 24.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


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 CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:17.4 occ:1.00 O B:HOH713 2.8 31.5 1.0 O B:HOH605 3.3 44.4 1.0 N B:LEU221 3.8 22.4 1.0 NE B:ARG317 4.0 17.6 1.0 CA B:VAL220 4.1 21.6 1.0 CD B:ARG317 4.1 17.8 1.0 CG B:GLU237 4.4 32.9 1.0 CG B:ARG317 4.4 15.6 1.0 C B:VAL220 4.5 20.1 1.0 CB B:GLU237 4.5 26.1 1.0 CG1 B:VAL220 4.5 20.6 1.0 O B:CYS219 4.6 25.6 1.0 CB B:LEU221 4.6 26.4 1.0 CB B:VAL220 4.7 21.0 1.0 CA B:LEU221 4.7 22.7 1.0 OD1 B:ASN215 4.8 47.6 1.0 CD2 B:LEU239 4.8 13.7 1.0 O B:LEU221 4.9 21.8 1.0 N B:VAL220 5.0 21.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136


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 CLK3 in Complex with Macrocycle ODS2003136 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:23.2 occ:1.00 N B:LEU144 3.1 29.3 1.0 CA B:HIS143 3.2 34.4 1.0 O B:ILE187 3.4 19.7 1.0 CB B:HIS143 3.6 36.9 1.0 C B:HIS143 3.6 31.2 1.0 CE B:LYS169 3.8 30.6 1.0 CG2 B:ILE187 3.9 17.7 1.0 CD2 B:HIS143 4.0 42.2 1.0 CA B:GLY168 4.0 22.1 1.0 CG B:HIS143 4.0 40.2 1.0 O B:ILE188 4.1 17.9 1.0 C B:ILE188 4.1 19.1 1.0 CG B:LYS169 4.1 26.8 1.0 N B:LYS169 4.1 22.6 1.0 N B:ARG189 4.1 20.6 1.0 CA B:ARG189 4.1 21.7 1.0 C B:ILE187 4.2 18.6 1.0 CA B:LEU144 4.2 28.2 1.0 CB B:LEU144 4.2 27.1 1.0 CG B:ARG189 4.3 26.4 1.0 O B:GLY142 4.4 32.1 1.0 C B:GLY168 4.4 22.3 1.0 ND1 B:HIS231 4.4 19.4 1.0 N B:HIS143 4.4 34.2 1.0 CD B:LYS169 4.5 29.3 1.0 CB B:ILE187 4.5 18.9 1.0 CE1 B:HIS231 4.6 20.8 1.0 O B:LEU144 4.6 27.1 1.0 N B:ILE188 4.8 18.7 1.0 O B:HIS143 4.8 31.7 1.0 CA B:ILE188 4.8 18.2 1.0 CB B:ARG189 4.8 24.2 1.0 CB B:LYS169 4.8 24.6 1.0 C B:GLY142 4.8 36.9 1.0 C B:LEU144 4.9 30.0 1.0 NZ B:LYS169 5.0 31.2 1.0

A.Chaikuad, P.Benderitter, J.Hoflack, A.Denis, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of CLK3 in Complex with Macrocycle ODS2003136 To Be Published.