Chlorine in PDB 8t7i: Structure of the S1CE Variant of Fab F1 (FABS1CE-F1)

The structure of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1), PDB code: 8t7i was solved by A.U.Singer, H.A.Bruce, L.Enderle, L.Blazer, J.J.Adams, F.Sicheri, S.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.32 / 2.60
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	74, 74, 219.13, 90, 90, 90
R / Rfree (%)	20.1 / 25.7

The structure of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) also contains other interesting chemical elements:

Sodium

(Na)

7 atoms

The binding sites of Chlorine atom in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) (pdb code 8t7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1), PDB code: 8t7i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:81.3 occ:1.00 NA A:NA303 3.2 70.8 1.0 O A:SER151 4.1 69.8 1.0

Chlorine binding site 2 out of 4 in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:55.8 occ:1.00 O A:HOH415 2.9 41.4 1.0 OE1 B:GLN178 3.0 49.8 1.0 N A:SER196 3.2 44.1 1.0 O B:HOH449 3.3 31.8 1.0 CB A:GLN195 3.4 37.1 1.0 CD B:GLN178 3.5 44.0 1.0 CA A:GLN195 3.6 36.0 1.0 C A:GLN195 3.9 41.7 1.0 NE2 B:GLN178 4.0 41.8 1.0 OG A:SER196 4.0 53.0 1.0 CB A:SER196 4.0 46.7 1.0 CG A:GLN195 4.1 35.5 1.0 CA A:SER196 4.2 44.2 1.0 CG B:GLN178 4.4 38.4 1.0 NE2 A:GLN195 4.5 38.0 1.0 O B:HOH427 4.5 37.1 1.0 O B:HOH405 4.6 38.9 1.0 CD A:GLN195 4.8 39.8 1.0 N A:GLN195 4.9 35.6 1.0

Chlorine binding site 3 out of 4 in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:61.1 occ:1.00 N A:VAL145 3.3 35.5 1.0 CA A:SER144 3.8 39.0 1.0 C A:SER144 4.0 34.4 1.0 O A:VAL145 4.0 33.1 1.0 O A:PRO143 4.2 36.4 1.0 CA A:VAL145 4.2 35.1 1.0 CG1 A:VAL231 4.3 35.4 1.0 CB A:VAL145 4.3 33.3 1.0 C A:VAL145 4.6 34.0 1.0 CB A:SER144 4.6 38.6 1.0 CG2 A:VAL145 4.6 31.9 1.0 CG2 A:VAL231 4.7 33.4 1.0 OG A:SER144 4.8 37.5 1.0 N A:SER144 4.8 38.4 1.0 C A:PRO143 4.9 37.2 1.0

Chlorine binding site 4 out of 4 in the Structure of the S1CE Variant of Fab F1 (FABS1CE-F1)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the S1CE Variant of Fab F1 (FABS1CE-F1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:37.7 occ:0.50 N B:ALA202 3.5 37.6 1.0 O B:GLY146 3.7 41.5 1.0 CB B:LYS201 3.9 36.4 1.0 CB B:ALA202 4.0 37.5 1.0 N B:LYS201 4.1 35.5 1.0 CA B:GLY146 4.1 44.5 1.0 CA B:LYS201 4.3 35.3 1.0 C B:LYS201 4.3 35.4 1.0 CA B:ALA202 4.3 38.1 1.0 C B:GLY146 4.3 43.7 1.0 CG B:LYS201 4.5 38.1 1.0 CD B:LYS201 4.8 43.6 1.0 CB B:SER200 4.8 35.5 1.0 OG B:SER200 4.9 39.4 1.0 C B:SER200 4.9 37.7 1.0

H.A.Bruce, A.U.Singer, E.V.Filippova, L.L.Blazer, J.J.Adams, L.Enderle, M.Ben-David, E.H.Radley, D.Y.L.Mao, V.Pau, S.Orlicky, F.Sicheri, I.Kourinov, S.Atwell, A.A.Kossiakoff, S.S.Sidhu. Engineered Antigen-Binding Fragments For Enhanced Crystallization of Antibody:Antigen Complexes. Protein Sci. E4824 2023.
ISSN: ESSN 1469-896X
PubMed: 37945533
DOI: 10.1002/PRO.4824