Chlorine in PDB 7cxa: Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group.

The structure of Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group., PDB code: 7cxa was solved by A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.09 / 1.97
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	40.843, 40.843, 152.631, 90, 90, 120
R / Rfree (%)	20.2 / 23.5

The structure of Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group. also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group. (pdb code 7cxa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group., PDB code: 7cxa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:71.0 occ:1.00 H22 A:TD2302 2.8 70.9 1.0 OD1 A:ASN160 3.6 44.7 1.0 H19 A:TD2302 3.6 62.6 1.0 H8 A:TD2302 3.6 68.3 1.0 NE A:ARG162 3.7 50.1 1.0 C8 A:TD2302 3.8 69.8 1.0 ND2 A:ASN160 4.1 50.4 1.0 CD A:ARG162 4.1 40.0 1.0 CG A:ARG162 4.1 46.6 1.0 CB A:ARG144 4.2 43.5 1.0 C13 A:TD2302 4.2 68.2 1.0 CZ A:ARG162 4.2 47.4 1.0 CG A:ASN160 4.3 42.9 1.0 H17 A:TD2302 4.3 61.9 1.0 NH2 A:ARG162 4.5 63.4 1.0 O41 A:TD2302 4.5 62.2 1.0 C21 A:TD2302 4.6 64.4 1.0 C9 A:TD2302 4.7 71.2 1.0 H20 A:TD2302 4.7 57.9 1.0 C12 A:TD2302 4.8 66.5 1.0 O2 A:TD2302 4.9 55.2 1.0 N7 A:TD2302 4.9 73.3 1.0 C14 A:TD2302 5.0 70.3 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Galectin-3 Crd in Complex with Td-139 Belonging to P31 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:90.2 occ:1.00 H22 B:TD2302 2.7 74.7 1.0 H19 B:TD2302 3.5 60.7 1.0 H8 B:TD2302 3.6 72.3 1.0 C8 B:TD2302 3.7 77.5 1.0 OD1 B:ASN160 3.7 45.0 1.0 CD B:ARG144 3.9 71.8 1.0 NE B:ARG162 3.9 47.1 1.0 ND2 B:ASN160 4.2 50.6 1.0 C13 B:TD2302 4.2 73.0 1.0 H17 B:TD2302 4.2 56.6 1.0 NH1 B:ARG144 4.3 87.3 1.0 CB B:ARG144 4.3 58.6 1.0 CG B:ASN160 4.4 52.7 1.0 CD B:ARG162 4.4 43.8 1.0 H20 B:TD2302 4.4 61.9 1.0 CZ B:ARG162 4.4 48.7 1.0 C21 B:TD2302 4.4 63.1 1.0 O41 B:TD2302 4.5 54.5 1.0 CG B:ARG162 4.5 42.0 1.0 C9 B:TD2302 4.6 72.5 1.0 NH2 B:ARG162 4.6 41.8 1.0 C12 B:TD2302 4.7 66.9 1.0 O2 B:TD2302 4.7 61.4 1.0 N7 B:TD2302 4.7 71.2 1.0 CG B:ARG144 4.8 63.8 1.0 NE B:ARG144 4.9 76.2 1.0 C14 B:TD2302 5.0 76.7 1.0

A.Kumar, M.Paul, M.Panda, S.Jayaram, N.Kalidindi, H.Sale, M.Vetrichelvan, A.Gupta, A.Mathur, B.Beno, A.Regueiro-Ren, D.Cheng, M.Ramarao, K.Ghosh. Molecular Mechanism of Interspecies Differences in the Binding Affinity of TD139 to Galectin-3. Glycobiology 2021.
ISSN: ESSN 1460-2423
PubMed: 34228782
DOI: 10.1093/GLYCOB/CWAB072