Chlorine in PDB 6ai5: Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3

The structure of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3, PDB code: 6ai5 was solved by W.J.Song, F.A.Tezcan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.60 / 1.81
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.562, 76.871, 96.425, 90.00, 105.84, 90.00
R / Rfree (%)	17.5 / 20.9

The structure of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Zinc	(Zn)	8 atoms
Iron	(Fe)	4 atoms

The binding sites of Chlorine atom in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 (pdb code 6ai5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3, PDB code: 6ai5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:54.8 occ:1.00 ZN A:ZN203 2.2 30.9 1.0 OE2 A:GLU86 3.2 35.3 1.0 ND1 A:HIS89 3.3 26.8 1.0 CB G:ALA104 3.3 27.9 1.0 O G:HOH352 3.3 32.2 1.0 NE2 G:HIS100 3.4 22.5 1.0 CE1 A:HIS89 3.4 26.9 1.0 OE1 A:GLU86 3.6 29.6 1.0 O G:HOH305 3.8 38.2 1.0 CD A:GLU86 3.8 30.2 1.0 CD2 G:HIS100 4.1 22.4 1.0 CE1 G:HIS100 4.1 25.0 1.0 NZ A:LYS85 4.3 43.0 1.0 CA G:ALA104 4.6 27.9 1.0 CG A:HIS89 4.6 24.4 1.0 O G:HIS100 4.7 23.1 1.0 NE2 A:HIS89 4.7 26.9 1.0

Chlorine binding site 2 out of 5 in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:65.3 occ:1.00 CE1 E:HIS100 2.8 36.9 1.0 NE2 E:HIS100 2.9 37.6 1.0 O C:HOH374 3.1 50.6 1.0 CG C:GLU86 3.2 40.7 1.0 CA C:GLU86 3.7 28.2 1.0 CB C:HIS89 3.7 32.3 1.0 CG C:HIS89 3.9 38.1 1.0 CB C:GLU86 3.9 33.1 1.0 O C:HOH365 3.9 42.6 1.0 CD2 C:HIS89 4.0 40.9 1.0 ND1 E:HIS100 4.1 32.8 1.0 CD2 E:HIS100 4.2 34.8 1.0 CD C:GLU86 4.3 48.2 1.0 N C:GLU86 4.4 27.2 1.0 O C:HOH319 4.5 37.9 1.0 O C:LYS85 4.6 28.4 1.0 O C:GLU86 4.7 24.6 1.0 ND1 C:HIS89 4.7 40.6 1.0 O E:HOH337 4.7 39.0 1.0 C C:GLU86 4.7 25.0 1.0 C C:LYS85 4.8 27.2 1.0 CG E:HIS100 4.8 31.0 1.0 NE2 C:HIS89 4.8 41.5 1.0 O E:HOH316 4.8 37.8 1.0 ZN C:ZN202 4.8 23.3 0.5 OE1 C:GLU86 4.9 54.1 1.0 OE2 C:GLU86 5.0 57.5 1.0

Chlorine binding site 3 out of 5 in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl203 b:41.7 occ:1.00 OE2 E:GLU81 2.6 28.8 1.0 O C:HOH389 2.8 34.4 1.0 CE1 A:HIS77 3.2 17.1 1.0 CD E:GLU81 3.5 27.1 1.0 CD2 E:LEU78 3.5 20.3 1.0 OE1 E:GLU81 3.6 26.5 1.0 ND1 A:HIS77 3.7 16.8 1.0 CD2 C:HIS63 4.0 18.6 1.0 CE E:LYS83 4.0 33.5 1.0 CD E:LYS83 4.1 31.2 1.0 ND2 A:ASN80 4.3 26.4 1.0 NE2 A:HIS77 4.3 16.2 1.0 CG C:HIS63 4.4 18.5 1.0 O C:HOH343 4.4 47.2 1.0 OD1 C:ASP60 4.5 40.9 1.0 NE2 C:HIS63 4.6 17.8 1.0 O A:HOH364 4.6 31.5 1.0 CB C:HIS63 4.7 18.2 1.0 CG E:LEU78 4.9 19.8 1.0 CG E:GLU81 4.9 24.3 1.0

Chlorine binding site 4 out of 5 in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl204 b:67.9 occ:1.00 NH1 E:ARG62 2.6 30.3 1.0 O E:HOH402 3.1 34.8 1.0 O E:TRP41 3.2 32.3 1.0 CD E:ARG62 3.2 26.1 1.0 CE E:MET58 3.2 28.6 1.0 O E:ALA43 3.4 33.3 1.0 CZ E:ARG62 3.6 29.2 1.0 NE E:ARG62 3.8 29.1 1.0 CG E:ARG62 3.9 22.6 1.0 C E:SER42 4.0 37.2 1.0 O E:SER42 4.0 36.8 1.0 C E:ALA43 4.2 32.0 1.0 CA E:SER42 4.3 34.7 1.0 C E:TRP41 4.3 28.1 1.0 N E:ALA43 4.3 32.4 1.0 O E:HOH369 4.4 26.5 1.0 O E:PRO53 4.5 53.8 1.0 N E:SER42 4.8 32.3 1.0 NH2 E:ARG62 4.8 28.2 1.0 OG1 E:THR44 4.9 27.9 1.0 CA E:ALA43 4.9 33.6 1.0 N E:THR44 5.0 29.6 1.0 SD E:MET58 5.0 29.0 1.0

Chlorine binding site 5 out of 5 in the Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl202 b:56.0 occ:1.00 O G:HOH391 2.6 46.6 1.0 O G:ALA24 2.7 25.1 1.0 O G:HOH389 3.0 31.9 1.0 C G:ALA24 3.5 27.3 1.0 N G:ASP28 3.6 22.7 1.0 CA G:ALA24 3.7 28.6 1.0 CB G:ASP28 3.7 26.7 1.0 CB G:ALA24 3.9 30.2 1.0 CA G:ASP28 4.0 23.8 1.0 CB G:LYS27 4.0 23.3 1.0 C G:LYS27 4.4 22.4 1.0 O E:HOH392 4.5 33.7 1.0 O E:HOH391 4.6 27.4 1.0 CE G:LYS27 4.7 29.1 1.0 O G:HOH400 4.7 37.9 1.0 O E:HOH361 4.7 39.4 1.0 CA G:LYS27 4.7 23.9 1.0 N G:GLN25 4.8 27.5 1.0 CG G:ASP28 4.9 28.7 1.0 OD1 G:ASP28 5.0 33.8 1.0

W.J.Song, F.A.Tezcan. Disulfide-Free, Zn-Directed Tetramer of the Engineered Cyt CB562 Variant, C96T/A104AB3 To Be Published.