Chlorine in PDB 7avw: X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex

All present enzymatic activity of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex:
3.1.3.16;

The structure of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex, PDB code: 7avw was solved by A.Albert, L.Infantes, J.L.Benavente, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.89 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.118, 62.45, 187.578, 90, 90, 90
R / Rfree (%)	19.6 / 25.1

The structure of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Chlorine atom in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex (pdb code 7avw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex, PDB code: 7avw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:57.0 occ:1.00 CD B:ARG449 3.4 43.4 1.0 NE B:ARG450 3.5 44.0 1.0 NH1 B:ARG449 3.5 39.2 1.0 O B:HOH815 3.5 54.6 1.0 NH2 B:ARG450 3.6 51.5 1.0 CE2 B:TYR480 3.9 38.6 1.0 CZ B:ARG450 4.0 52.7 1.0 CG2 B:ILE446 4.0 33.1 1.0 CG B:ARG449 4.2 44.3 1.0 CG1 B:ILE446 4.2 35.5 1.0 CB B:ARG449 4.3 34.3 1.0 NE B:ARG449 4.3 35.3 1.0 CZ B:ARG449 4.3 41.4 1.0 OH B:TYR480 4.4 49.1 1.0 CA B:ILE446 4.4 33.7 1.0 CB B:ILE446 4.4 33.0 1.0 CZ B:TYR480 4.4 39.6 1.0 CG B:ARG450 4.5 36.0 1.0 CD B:ARG450 4.6 43.0 1.0 O B:ILE446 4.6 30.8 1.0 CE B:MET453 4.7 51.4 1.0 CD2 B:TYR480 4.7 36.7 1.0 C B:ILE446 5.0 34.0 1.0

Chlorine binding site 2 out of 4 in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl606 b:49.1 occ:1.00 N B:SER200 3.1 37.3 1.0 OG B:SER200 3.2 38.2 1.0 O B:HOH803 3.4 31.1 1.0 CB B:SER200 3.6 39.8 1.0 CD B:ARG199 3.7 39.3 1.0 CA B:ARG199 3.9 36.7 1.0 CA B:SER200 4.0 33.6 1.0 C B:ARG199 4.0 40.1 1.0 O A:HOH649 4.2 49.0 1.0 CB B:ARG199 4.4 36.8 1.0 O A:HOH656 4.4 53.8 1.0 O A:HOH640 4.5 42.8 1.0 O A:HOH646 4.7 38.2 1.0 NE B:ARG199 4.7 41.7 1.0 CG B:ARG199 4.7 37.1 1.0 N B:GLU201 4.8 31.2 1.0 O A:HOH633 4.8 52.0 1.0 O B:ASN198 4.9 39.7 1.0 C B:SER200 4.9 32.8 1.0

Chlorine binding site 3 out of 4 in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl607 b:66.7 occ:1.00 O B:HOH781 2.9 38.6 1.0 CA B:TRP454 3.3 37.1 1.0 N B:TRP454 3.5 36.2 1.0 CB B:TRP454 3.8 39.0 1.0 C B:MET453 3.8 42.5 1.0 CD1 B:TRP454 3.9 38.6 1.0 O B:MET453 3.9 40.7 1.0 CG B:TRP454 4.2 37.3 1.0 CB B:MET453 4.3 41.9 1.0 C B:TRP454 4.6 41.1 1.0 OD1 B:ASN458 4.6 45.1 1.0 O B:HOH712 4.7 48.9 1.0 O B:HOH715 4.7 46.1 1.0 CG B:MET453 4.7 50.2 1.0 CA B:MET453 4.8 38.9 1.0 CB B:LYS457 4.8 49.0 1.0 O B:ARG450 4.8 35.2 1.0 O B:TRP454 4.9 38.2 1.0 SD B:MET453 4.9 63.5 1.0 CG B:LYS457 4.9 55.0 1.0

Chlorine binding site 4 out of 4 in the X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl608 b:40.7 occ:1.00 N B:HIS248 3.2 33.1 1.0 N B:LYS249 3.2 37.3 1.0 CA B:GLY247 3.4 35.5 1.0 CB B:LYS249 3.5 42.5 1.0 CG B:LYS249 3.6 46.7 1.0 C B:GLY247 3.7 34.3 1.0 ND1 B:HIS248 3.9 40.5 1.0 CA B:LYS249 4.0 36.7 1.0 CG2 B:VAL325 4.0 42.9 1.0 CE1 B:HIS248 4.1 41.2 1.0 C B:HIS248 4.2 39.7 1.0 CA B:HIS248 4.2 37.3 1.0 CG1 B:VAL325 4.2 37.2 1.0 CD B:LYS249 4.3 43.0 1.0 CG B:HIS248 4.5 37.3 1.0 CB B:VAL325 4.7 39.8 1.0 N B:GLY247 4.7 33.9 1.0 CE B:LYS249 4.8 43.2 1.0 NE2 B:HIS248 4.8 44.6 1.0 CB B:ALA321 4.8 43.9 1.0 O B:GLY247 4.8 34.0 1.0 O B:GLY246 4.9 36.8 1.0 CB B:HIS248 4.9 37.0 1.0 CD2 B:HIS248 5.0 39.2 1.0

A.Albert, L.Infantes, J.L.Benavente. X-Ray Crystal Structure of the CSPYL1-LIG2-HAB1 Ternary Complex To Be Published.