Chlorine in PDB 6kvw: The Complex Structure of Eanb/C339A/C370A and Hercynine

The structure of The Complex Structure of Eanb/C339A/C370A and Hercynine, PDB code: 6kvw was solved by L.Wu, P.H.Liu, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.25
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	87.823, 110.851, 120.760, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 23.6

The structure of The Complex Structure of Eanb/C339A/C370A and Hercynine also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Zinc	(Zn)	1 atom
Calcium	(Ca)	1 atom

The binding sites of Chlorine atom in the The Complex Structure of Eanb/C339A/C370A and Hercynine (pdb code 6kvw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Complex Structure of Eanb/C339A/C370A and Hercynine, PDB code: 6kvw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Complex Structure of Eanb/C339A/C370A and Hercynine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Complex Structure of Eanb/C339A/C370A and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:29.9 occ:1.00 O A:HOH763 3.1 33.3 1.0 NH1 A:ARG381 3.2 34.2 1.0 N A:HIS261 3.2 31.6 1.0 C A:ALA259 3.4 32.8 1.0 N A:ILE262 3.5 32.2 1.0 CA A:ALA259 3.5 32.4 1.0 CB A:HIS261 3.6 33.5 1.0 N A:GLY260 3.6 31.8 1.0 NH2 A:ARG381 3.6 32.4 1.0 CG1 A:ILE262 3.7 33.6 1.0 CD1 A:PHE245 3.7 34.1 1.0 CA A:HIS261 3.8 31.6 1.0 O A:ALA259 3.8 32.3 1.0 CZ A:ARG381 3.9 33.4 1.0 CB A:ALA259 3.9 32.5 1.0 C A:HIS261 4.1 32.5 1.0 CB A:PHE245 4.2 32.8 1.0 C A:GLY260 4.2 32.1 1.0 CA A:PHE245 4.3 32.7 1.0 CD1 A:ILE262 4.4 34.5 1.0 CG A:PHE245 4.4 34.0 1.0 CA A:GLY260 4.5 34.0 1.0 CB A:ILE262 4.5 32.6 1.0 CA A:ILE262 4.6 32.6 1.0 O A:ALA258 4.7 32.4 1.0 CE1 A:PHE245 4.7 34.3 1.0 N A:PHE245 4.8 32.7 1.0 N A:ALA259 4.8 32.8 1.0 CG A:HIS261 5.0 32.7 1.0

Chlorine binding site 2 out of 4 in the The Complex Structure of Eanb/C339A/C370A and Hercynine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Complex Structure of Eanb/C339A/C370A and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:44.1 occ:1.00 O A:HOH661 2.8 31.0 1.0 O A:ALA186 2.8 29.6 1.0 N A:LYS244 3.0 32.6 1.0 NE2 A:HIS185 3.0 30.8 1.0 CD2 A:HIS185 3.4 30.6 1.0 CB A:ALA193 3.5 33.8 1.0 CB A:LYS244 3.5 32.3 1.0 O A:LYS244 3.6 31.9 1.0 CA A:GLY260 3.6 34.0 1.0 CA A:LYS244 3.7 32.2 1.0 CB A:HIS187 3.9 30.7 1.0 C A:GLY243 3.9 32.4 1.0 CA A:GLY243 4.0 31.6 1.0 C A:ALA186 4.0 29.5 1.0 C A:LYS244 4.1 32.0 1.0 CE1 A:HIS185 4.2 31.0 1.0 CA A:HIS187 4.2 30.6 1.0 C A:GLY260 4.5 32.1 1.0 N A:HIS187 4.6 29.9 1.0 N A:GLY260 4.6 31.8 1.0 CA A:ALA193 4.7 31.6 1.0 O A:ALA193 4.7 33.1 1.0 O A:HOH649 4.7 31.4 1.0 C A:ALA193 4.7 31.0 1.0 CG A:HIS185 4.7 30.5 1.0 O A:GLY260 4.7 31.6 1.0 CG A:LYS244 4.8 32.2 1.0

Chlorine binding site 3 out of 4 in the The Complex Structure of Eanb/C339A/C370A and Hercynine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Complex Structure of Eanb/C339A/C370A and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:26.4 occ:1.00 OH B:TYR411 2.9 23.0 1.0 O B:HOH635 3.1 26.6 1.0 NH1 B:ARG341 3.2 27.4 1.0 N B:ILE362 3.3 26.1 1.0 CB B:ARG361 3.5 28.5 1.0 CA B:ARG361 3.5 28.1 1.0 CE2 B:TYR411 3.6 22.2 1.0 CZ B:TYR411 3.7 23.2 1.0 CB B:ALA339 3.7 22.2 1.0 CD B:ARG341 3.7 24.0 1.0 C B:ARG361 4.0 27.0 1.0 CZ B:ARG341 4.2 26.2 1.0 CG1 B:ILE362 4.3 25.5 1.0 CB B:ILE362 4.4 25.5 1.0 CA B:ILE362 4.4 26.2 1.0 NE B:ARG341 4.4 25.1 1.0 CD1 B:TYR346 4.7 27.7 1.0 O B:GLY360 4.7 28.8 1.0 O B:ILE362 4.8 25.8 1.0 N B:ARG361 4.8 28.2 1.0 CA B:ALA339 4.9 23.0 1.0 CG B:ARG361 4.9 29.1 1.0 CG B:ARG341 4.9 23.7 1.0 CD2 B:TYR411 4.9 21.5 1.0 CE1 B:TYR346 5.0 27.6 1.0 CE1 B:TYR411 5.0 22.0 1.0

Chlorine binding site 4 out of 4 in the The Complex Structure of Eanb/C339A/C370A and Hercynine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Complex Structure of Eanb/C339A/C370A and Hercynine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:23.4 occ:1.00 O B:HOH761 3.1 25.3 1.0 N B:HIS261 3.2 25.0 1.0 NH1 B:ARG381 3.2 23.4 1.0 C B:ALA259 3.4 25.1 1.0 N B:ILE262 3.5 17.1 1.0 CA B:ALA259 3.5 23.6 1.0 N B:GLY260 3.6 22.4 1.0 NH2 B:ARG381 3.6 21.7 1.0 CB B:HIS261 3.6 20.4 1.0 CG1 B:ILE262 3.7 22.8 1.0 CD1 B:PHE245 3.7 26.3 1.0 CA B:HIS261 3.8 25.1 1.0 O B:ALA259 3.8 21.8 1.0 CZ B:ARG381 3.9 25.2 1.0 CB B:ALA259 4.0 23.9 1.0 C B:HIS261 4.1 24.2 1.0 CB B:PHE245 4.1 25.9 1.0 C B:GLY260 4.2 21.6 1.0 CA B:PHE245 4.3 24.7 1.0 CG B:PHE245 4.4 26.6 1.0 CD1 B:ILE262 4.5 23.5 1.0 CA B:GLY260 4.5 22.5 1.0 CB B:ILE262 4.5 22.1 1.0 CA B:ILE262 4.6 24.4 1.0 O B:ALA258 4.7 23.9 1.0 CE1 B:PHE245 4.7 27.4 1.0 N B:PHE245 4.8 23.3 1.0 N B:ALA259 4.8 23.9 1.0

L.Wu, P.H.Liu, J.H.Zhou. The Complex Structure of Eanb/C339A/C370A and Hercynine To Be Published.