Chlorine in PDB 6vrq: Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab

The structure of Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab, PDB code: 6vrq was solved by S.S.Aljedani, C.Weidle, M.Pancera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.12 / 2.57
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.174, 202.858, 72.341, 90, 93.01, 90
R / Rfree (%)	18.9 / 24.1

The structure of Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab also contains other interesting chemical elements:

Potassium

(K)

5 atoms

The binding sites of Chlorine atom in the Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab (pdb code 6vrq). 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 GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab, PDB code: 6vrq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab


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 GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:63.3 occ:1.00 HD1 A:HIS164 2.6 64.9 1.0 O B:HOH632 2.9 41.7 1.0 ND1 A:HIS164 3.4 54.1 1.0 O A:HOH453 3.4 56.1 1.0 HE1 A:HIS164 3.5 65.2 1.0 OD1 B:ASP167 3.7 48.1 1.0 CE1 A:HIS164 3.8 54.4 1.0 HB B:THR164 4.0 55.4 1.0 HA B:ASP167 4.0 45.7 1.0 HA A:HIS164 4.1 63.0 1.0 HG1 B:THR164 4.4 48.0 1.0 O A:VAL163 4.5 57.5 1.0 HG21 B:THR164 4.6 51.4 1.0 CG A:HIS164 4.6 59.5 1.0 O B:GLU165 4.7 49.7 0.5 HB2 B:ASP167 4.7 49.6 1.0 O B:GLU165 4.8 49.6 0.5 CB B:THR164 4.8 46.2 1.0 CG B:ASP167 4.8 46.3 1.0 O B:HOH639 4.8 48.1 1.0 CA B:ASP167 4.9 38.0 1.0 OG1 B:THR164 4.9 40.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab


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 GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:37.6 occ:1.00 H B:LEU46 2.4 28.0 1.0 HD1 A:HIS101 2.5 44.8 0.5 HB2 A:HIS101 2.9 36.9 0.5 O B:HOH640 2.9 45.4 1.0 HB2 A:HIS101 2.9 37.6 0.5 HA B:LYS45 2.9 36.8 1.0 HA A:PRO102 3.1 33.6 1.0 HA A:HIS101 3.1 33.6 0.5 HA A:HIS101 3.1 34.4 0.5 ND1 A:HIS101 3.2 37.4 0.5 O A:HOH456 3.2 46.5 1.0 N B:LEU46 3.2 23.4 1.0 HB3 A:HIS101 3.3 37.6 0.5 HD1 A:TRP103 3.3 37.9 1.0 HG3 B:LYS45 3.4 50.8 1.0 O B:HOH630 3.4 38.6 1.0 CB A:HIS101 3.4 31.3 0.5 HB3 B:LEU46 3.5 33.8 1.0 CB A:HIS101 3.6 30.7 0.5 CA B:LYS45 3.8 30.7 1.0 CA A:HIS101 3.8 28.0 0.5 CG A:HIS101 3.8 31.9 0.5 CA A:HIS101 3.8 28.7 0.5 HB2 B:LEU46 3.9 33.8 1.0 C B:LYS45 4.0 26.8 1.0 CA A:PRO102 4.0 28.0 1.0 CB B:LEU46 4.1 28.2 1.0 CD1 A:TRP103 4.1 31.6 1.0 O A:LEU100E 4.1 27.4 1.0 H A:TRP103 4.1 34.6 1.0 CG B:LYS45 4.2 42.3 1.0 CA B:LEU46 4.2 24.0 1.0 HB3 B:LYS45 4.3 36.4 1.0 CB B:LYS45 4.3 30.4 1.0 CE1 A:HIS101 4.3 35.7 0.5 O B:PRO44 4.4 36.5 1.0 HB3 A:HIS101 4.4 36.9 0.5 HE1 A:TRP103 4.5 34.6 1.0 HB3 A:PRO102 4.5 33.5 1.0 HD2 B:LYS45 4.5 69.3 1.0 O B:LEU46 4.6 30.4 1.0 HE1 A:HIS101 4.6 42.8 0.5 N A:TRP103 4.6 28.9 1.0 NE1 A:TRP103 4.7 28.9 1.0 C A:PRO102 4.7 31.9 1.0 C A:HIS101 4.8 31.5 1.0 N A:PRO102 4.8 30.0 1.0 CB A:PRO102 4.8 27.9 1.0 N A:HIS101 4.8 27.7 1.0 CG A:HIS101 4.8 32.6 0.5 N B:LYS45 4.9 25.6 1.0 C A:LEU100E 4.9 27.3 1.0 HG2 B:LYS45 4.9 50.8 1.0 CD B:LYS45 4.9 57.7 1.0 C B:LEU46 4.9 26.8 1.0 O A:HOH494 5.0 48.5 1.0 HE3 B:LYS45 5.0 67.4 1.0 HA B:LEU46 5.0 28.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab


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 GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:71.8 occ:1.00 HE2 L:HIS92 2.8 42.1 1.0 O A:SER54 3.1 30.6 1.0 NE2 L:HIS92 3.6 35.0 1.0 HB2 L:SER30 3.7 40.1 1.0 HA3 A:GLY55 3.8 36.6 1.0 HO4 A:PEG309 3.8 69.2 1.0 H42 A:PEG309 3.8 72.6 1.0 HD2 L:HIS92 4.1 45.3 1.0 C A:GLY55 4.1 29.4 1.0 O A:HOH460 4.2 39.0 1.0 C A:SER54 4.2 32.2 1.0 CD2 L:HIS92 4.3 37.8 1.0 O A:GLY55 4.3 30.0 1.0 CA A:GLY55 4.4 30.5 1.0 N A:GLY56 4.4 30.2 1.0 HA2 A:GLY56 4.5 39.7 1.0 O4 A:PEG309 4.5 57.7 1.0 H A:GLY56 4.6 36.3 1.0 C4 A:PEG309 4.6 60.5 1.0 CB L:SER30 4.6 33.4 1.0 CE1 L:HIS92 4.7 35.2 1.0 HB3 L:SER30 4.8 40.1 1.0 N A:GLY55 4.8 31.8 1.0 HE1 L:HIS92 4.9 42.3 1.0 CA A:GLY56 5.0 33.1 1.0 HB2 A:SER54 5.0 39.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab


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 GL12A21 Fab in Complex with Anti-Idiotypic IV12 Fab within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:80.0 occ:1.00 HG A:SER84 3.0 85.2 1.0 OG A:SER84 3.3 71.0 1.0 HB2 A:SER84 3.6 53.4 1.0 H A:SER84 4.0 56.7 1.0 CB A:SER84 4.0 44.5 1.0 HB3 A:SER84 4.7 53.4 1.0 N A:SER84 4.8 47.2 1.0

S.S.Aljedani, C.Weidle, M.Pancera. Anti-Idiotype To Be Published.