Chlorine in PDB 1nc4: Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota

The structure of Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota, PDB code: 1nc4 was solved by T.M.Corneillie, A.J.Fisher, C.F.Meares, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.39 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.569, 82.239, 160.934, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 24.8

The structure of Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota also contains other interesting chemical elements:

Gadolinium

(Gd)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota (pdb code 1nc4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota, PDB code: 1nc4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota


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 Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:54.7 occ:1.00 O A:HOH560 2.7 32.4 1.0 C8 B:DOF500 3.8 22.8 1.0 C6 B:DOF500 4.1 21.3 1.0 C2 B:DOF500 4.2 28.1 1.0 C17 B:DOF500 4.4 39.3 1.0 C7 B:DOF500 4.4 20.1 1.0 C4 B:DOF500 4.5 23.8 1.0 C5 B:DOF500 4.6 25.0 1.0 C1 B:DOF500 4.7 30.1 1.0 N1 B:DOF500 4.8 27.7 1.0 N4 B:DOF500 4.8 22.2 1.0 C3 B:DOF500 4.8 24.1 1.0 C19 B:DOF500 4.9 49.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota


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 Monoclonal Antibody 2D12.5 Fab Complexed with Gd- Dota within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl505 b:48.7 occ:1.00 C8 D:DOF501 3.7 20.1 1.0 C2 D:DOF501 3.7 22.3 1.0 C17 D:DOF501 4.1 25.1 0.5 C6 D:DOF501 4.1 18.5 1.0 C4 D:DOF501 4.2 19.4 1.0 C1 D:DOF501 4.3 24.1 1.0 C7 D:DOF501 4.4 21.5 1.0 C19 D:DOF501 4.5 27.6 0.5 N1 D:DOF501 4.6 24.2 1.0 N2 D:DOF501 4.6 21.8 1.0 C5 D:DOF501 4.7 16.4 1.0 C3 D:DOF501 4.7 20.1 1.0 C18 D:DOF501 4.8 26.8 0.5 N4 D:DOF501 4.9 18.7 1.0 N3 D:DOF501 4.9 17.6 1.0

T.M.Corneillie, A.J.Fisher, C.F.Meares. Crystal Structures of Two Complexes of the Rare-Earth-Dota-Binding Antibody 2D12.5: Ligand Generality From A Chiral System. J.Am.Chem.Soc. V. 125 15039 2003.
ISSN: ISSN 0002-7863
PubMed: 14653738
DOI: 10.1021/JA037236Y