Chlorine in PDB 6nex: Fab Fragement of Anti-Cocaine Antibody H2E2

The structure of Fab Fragement of Anti-Cocaine Antibody H2E2, PDB code: 6nex was solved by P.R.Pokkuluri, K.Tan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.77 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	110.787, 128.435, 91.196, 90.00, 125.26, 90.00
R / Rfree (%)	21.4 / 25.4

The binding sites of Chlorine atom in the Fab Fragement of Anti-Cocaine Antibody H2E2 (pdb code 6nex). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Fab Fragement of Anti-Cocaine Antibody H2E2, PDB code: 6nex:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Fab Fragement of Anti-Cocaine Antibody H2E2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fab Fragement of Anti-Cocaine Antibody H2E2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl301 b:78.8 occ:1.00 OD2 L:ASP85 3.3 68.7 1.0 CH1 L:MLY169 3.4 96.6 1.0 OD1 L:ASP85 3.5 71.8 1.0 OH L:TYR175 3.7 67.9 1.0 OH L:TYR143 3.7 58.6 1.0 CG L:ASP85 3.7 65.4 1.0 CE1 L:TYR143 3.9 55.7 1.0 CH1 L:MLY105 4.1 73.8 1.0 CG2 L:THR107 4.2 61.5 1.0 CZ L:TYR143 4.3 54.5 1.0 OG1 L:THR107 4.5 56.2 1.0 CZ L:TYR175 4.7 60.4 1.0 CE1 L:TYR175 4.7 62.7 1.0 CB L:THR107 4.8 49.0 1.0 NZ L:MLY169 4.9 84.3 1.0 CE L:MLY105 4.9 67.3 1.0

Chlorine binding site 2 out of 3 in the Fab Fragement of Anti-Cocaine Antibody H2E2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fab Fragement of Anti-Cocaine Antibody H2E2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Cl302 b:93.1 occ:1.00 OG L:SER125 3.3 0.4 1.0 N L:SER125 3.4 85.6 1.0 NZ H:LYS214 3.4 93.1 1.0 CG H:LYS214 3.7 97.3 1.0 CB L:SER125 3.9 0.4 1.0 CA L:SER124 4.0 78.8 1.0 CB L:SER124 4.1 76.5 1.0 CD H:LYS214 4.2 95.9 1.0 C L:SER124 4.2 82.9 1.0 CA L:SER125 4.3 91.3 1.0 CB H:ALA125 4.4 81.9 1.0 CE H:LYS214 4.4 93.9 1.0 CB H:LYS214 4.9 95.2 1.0

Chlorine binding site 3 out of 3 in the Fab Fragement of Anti-Cocaine Antibody H2E2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fab Fragement of Anti-Cocaine Antibody H2E2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:84.0 occ:1.00 OG1 A:THR21 3.7 50.3 1.0 N A:GLU7 3.8 49.7 1.0 CB A:ARG23 3.9 50.0 1.0 O A:ILE5 3.9 57.1 1.0 NE A:ARG23 3.9 70.3 1.0 CH1 A:MLY72 4.0 69.5 1.0 O A:THR21 4.1 43.1 1.0 C A:GLN6 4.1 45.6 1.0 CA A:GLU7 4.2 53.1 1.0 NZ A:MLY72 4.2 67.5 1.0 CE A:MLY72 4.3 66.7 1.0 NH2 A:ARG23 4.4 82.7 1.0 N A:ARG23 4.4 44.5 1.0 C A:THR21 4.4 48.5 1.0 CA A:GLN6 4.5 42.2 1.0 CB A:THR21 4.5 44.2 1.0 C A:ILE5 4.5 58.8 1.0 CB A:GLU7 4.5 56.4 1.0 CZ A:ARG23 4.6 71.4 1.0 O A:GLN6 4.6 46.2 1.0 CD A:MLY72 4.7 59.2 1.0 N A:CYS22 4.7 46.0 1.0 C A:CYS22 4.7 48.5 1.0 CG2 A:ILE5 4.8 56.5 1.0 N A:GLN6 4.8 47.8 1.0 CA A:ARG23 4.8 50.5 1.0 CD A:ARG23 4.8 61.6 1.0 CA A:CYS22 4.8 45.7 1.0 CG A:ARG23 4.9 67.1 1.0

K.Tan, M.Zhou, A.J.Ahrendt, N.E.C.Duke, N.Tabaja, W.J.Ball, T.L.Kirley, A.B.Norman, A.Joachimiak, M.Schiffer, R.Wilton, P.R.Pokkuluri. Structural Analysis of Free and Liganded Forms of the Fab Fragment of A High-Affinity Anti-Cocaine Antibody, H2E2. Acta Crystallogr.,Sect.F V. 75 697 2019.
ISSN: ESSN 2053-230X
PubMed: 31702583
DOI: 10.1107/S2053230X19013608