Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F302 b:79.7 occ:1.00 F18 A:TD2302 0.0 79.7 1.0 C14 A:TD2302 1.3 70.3 1.0 C13 A:TD2302 2.4 68.2 1.0 C15 A:TD2302 2.4 68.0 1.0 H8 A:TD2302 2.6 68.3 1.0 H24 A:TD2302 2.7 66.8 1.0 C A:ILE145 3.3 43.3 1.0 CB A:ALA146 3.3 54.9 1.0 CB A:ARG144 3.4 43.5 1.0 N A:ILE145 3.5 36.4 1.0 O A:ILE145 3.5 51.3 1.0 N A:ALA146 3.6 42.9 1.0 C12 A:TD2302 3.6 66.5 1.0 C16 A:TD2302 3.7 61.3 1.0 CA A:ILE145 3.7 42.6 1.0 ND2 A:ASN160 3.7 50.4 1.0 C A:ARG144 3.7 43.3 1.0 CA A:ALA146 4.0 47.6 1.0 CA A:GLY238 4.1 46.1 1.0 C17 A:TD2302 4.1 62.9 1.0 O A:ARG144 4.1 61.2 1.0 CA A:ARG144 4.2 44.6 1.0 H25 A:TD2302 4.6 63.2 1.0 N A:GLY238 4.6 47.9 1.0 O A:SER237 4.6 65.0 1.0 C A:SER237 4.8 57.9 1.0 C9 A:TD2302 4.8 71.2 1.0 OG A:SER237 4.9 71.9 1.0 CG A:ASN160 4.9 42.9 1.0

Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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 A:F302 b:101.1 occ:1.00 F28 A:TD2302 0.0 101.1 1.0 C26 A:TD2302 1.3 74.6 1.0 C25 A:TD2302 2.4 78.8 1.0 C27 A:TD2302 2.4 73.3 1.0 H29 A:TD2302 2.6 75.9 1.0 H30 A:TD2302 2.6 74.1 1.0 O A:HOH419 3.5 40.8 1.0 C24 A:TD2302 3.6 71.1 1.0 C22 A:TD2302 3.7 75.5 1.0 C23 A:TD2302 4.1 76.5 1.0 NH1 A:ARG186 4.1 54.9 1.0 CD A:ARG186 4.3 62.4 1.0 CZ A:ARG186 4.5 56.7 1.0 H28 A:TD2302 4.5 74.1 1.0 NE A:ARG186 4.5 53.4 1.0 C10 A:TD2302 4.8 68.8 1.0

Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F302 b:70.2 occ:1.00 F18 B:TD2302 0.0 70.2 1.0 C14 B:TD2302 1.3 76.7 1.0 C13 B:TD2302 2.3 73.0 1.0 C15 B:TD2302 2.4 67.1 1.0 H8 B:TD2302 2.6 72.3 1.0 H24 B:TD2302 2.7 69.7 1.0 C B:ILE145 3.2 54.8 1.0 CG B:ARG144 3.2 63.8 1.0 CB B:ALA146 3.3 39.9 1.0 O B:ILE145 3.4 58.6 1.0 CB B:ARG144 3.4 58.6 1.0 N B:ILE145 3.4 52.6 1.0 CD B:ARG144 3.5 71.8 1.0 N B:ALA146 3.5 46.3 1.0 C12 B:TD2302 3.6 66.9 1.0 C16 B:TD2302 3.6 68.9 1.0 ND2 B:ASN160 3.6 50.6 1.0 CA B:ILE145 3.7 56.3 1.0 C B:ARG144 3.8 45.9 1.0 NE B:ARG144 4.0 76.2 1.0 CA B:ALA146 4.0 38.0 1.0 C17 B:TD2302 4.1 69.9 1.0 CA B:GLY238 4.1 62.3 1.0 CA B:ARG144 4.2 56.0 1.0 O B:ARG144 4.2 52.5 1.0 H25 B:TD2302 4.5 68.7 1.0 O B:HOH428 4.6 90.0 1.0 N B:GLY238 4.6 74.5 1.0 O B:SER237 4.7 65.9 1.0 CG B:ASN160 4.7 52.7 1.0 C9 B:TD2302 4.8 72.5 1.0 C B:SER237 4.8 62.5 1.0 OG B:SER237 4.8 67.1 1.0 CZ B:ARG144 4.8 80.3 1.0 H22 B:TD2302 4.9 74.7 1.0

Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F302 b:76.0 occ:1.00 F28 B:TD2302 0.0 76.0 1.0 C26 B:TD2302 1.4 64.6 1.0 C27 B:TD2302 2.4 71.5 1.0 C25 B:TD2302 2.4 56.7 1.0 H30 B:TD2302 2.6 68.3 1.0 H29 B:TD2302 2.6 60.3 1.0 O B:HOH409 3.2 51.6 1.0 C22 B:TD2302 3.6 65.2 1.0 C24 B:TD2302 3.6 64.5 1.0 NH1 B:ARG186 4.1 55.4 1.0 C23 B:TD2302 4.1 59.6 1.0 CD B:ARG186 4.1 63.1 1.0 NE B:ARG186 4.4 61.2 1.0 CZ B:ARG186 4.4 48.3 1.0 H28 B:TD2302 4.5 61.4 1.0 C10 B:TD2302 4.8 68.6 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