Fluorine in PDB 7cxb: Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group.

The structure of Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group., PDB code: 7cxb was solved by A.Kumar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.26 / 1.46
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.88, 63.88, 136.25, 90, 90, 120
R / Rfree (%)	19.4 / 22.5

The structure of Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. (pdb code 7cxb). 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 Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group., PDB code: 7cxb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 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 Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:22.2 occ:0.50 F18 A:TD2301 0.0 22.2 0.5 H25 A:TD2301 0.5 19.3 0.5 C16 A:TD2301 1.2 19.3 0.5 C14 A:TD2301 1.3 21.6 0.5 C15 A:TD2301 2.0 18.2 0.5 H24 A:TD2301 2.2 18.2 0.5 C15 A:TD2301 2.3 22.7 0.5 C13 A:TD2301 2.4 20.1 0.5 C17 A:TD2301 2.4 17.8 0.5 H24 A:TD2301 2.6 22.7 0.5 H8 A:TD2301 2.6 20.1 0.5 H26 A:TD2301 2.8 17.8 0.5 HB2 A:SER251 2.9 19.5 1.0 O A:HOH451 3.0 21.7 1.0 HG A:SER251 3.0 24.1 1.0 O A:HOH413 3.2 23.5 1.0 C14 A:TD2301 3.3 19.6 0.5 HB A:VAL160 3.5 16.5 1.0 OG A:SER251 3.5 24.1 1.0 CB A:SER251 3.5 19.5 1.0 HB3 A:SER251 3.6 19.5 1.0 C12 A:TD2301 3.6 17.6 0.5 C16 A:TD2301 3.6 23.7 0.5 O A:HOH409 3.6 21.8 1.0 C12 A:TD2301 3.6 19.1 0.5 HG12 A:VAL160 3.7 17.2 1.0 HG22 A:VAL160 3.9 16.9 1.0 C13 A:TD2301 3.9 16.6 0.5 C17 A:TD2301 4.1 20.9 0.5 HG11 A:VAL160 4.1 17.2 1.0 CB A:VAL160 4.2 16.6 1.0 CG1 A:VAL160 4.2 17.1 1.0 F18 A:TD2301 4.3 21.1 0.5 H25 A:TD2301 4.5 23.7 0.5 CG2 A:VAL160 4.5 16.9 1.0 HG23 A:VAL160 4.7 16.9 1.0 HH21 A:ARG164 4.8 18.2 1.0 C9 A:TD2301 4.8 16.5 0.5 C9 A:TD2301 4.8 17.3 0.5 OD2 A:ASP162 4.9 21.5 1.0 CA A:SER251 4.9 16.5 1.0 H8 A:TD2301 5.0 16.6 0.5

Fluorine binding site 2 out of 4 in the Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 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 Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:21.1 occ:0.50 F18 A:TD2301 0.0 21.1 0.5 H25 A:TD2301 0.2 23.7 0.5 C16 A:TD2301 1.0 23.7 0.5 C14 A:TD2301 1.3 19.6 0.5 C15 A:TD2301 2.0 22.7 0.5 C17 A:TD2301 2.1 20.9 0.5 H24 A:TD2301 2.3 22.7 0.5 C13 A:TD2301 2.3 16.6 0.5 C15 A:TD2301 2.3 18.2 0.5 H26 A:TD2301 2.5 20.9 0.5 HD2 A:ARG158 2.6 17.0 1.0 H8 A:TD2301 2.6 16.6 0.5 H24 A:TD2301 2.6 18.2 0.5 HD3 A:ARG158 3.1 17.0 1.0 C14 A:TD2301 3.2 21.6 0.5 CD A:ARG158 3.3 17.0 1.0 HG3 A:ARG158 3.3 18.7 1.0 C12 A:TD2301 3.4 19.1 0.5 HG23 A:VAL160 3.5 16.9 1.0 C16 A:TD2301 3.6 19.3 0.5 C12 A:TD2301 3.6 17.6 0.5 C13 A:TD2301 3.8 20.1 0.5 HG22 A:VAL160 3.8 16.9 1.0 CG A:ARG158 3.8 18.6 1.0 HA2 A:GLY252 3.9 16.8 1.0 C17 A:TD2301 4.1 17.8 0.5 CG2 A:VAL160 4.2 16.9 1.0 HG2 A:ARG158 4.2 18.7 1.0 F18 A:TD2301 4.3 22.2 0.5 H25 A:TD2301 4.5 19.3 0.5 NE A:ARG158 4.5 17.7 1.0 C9 A:TD2301 4.6 17.3 0.5 HH21 A:ARG158 4.6 17.3 1.0 HB A:VAL160 4.7 16.5 1.0 HB2 A:SER251 4.7 19.5 1.0 CA A:GLY252 4.8 16.8 1.0 C9 A:TD2301 4.8 16.5 0.5 H8 A:TD2301 4.9 20.1 0.5 HA3 A:GLY252 4.9 16.8 1.0 HB3 A:SER251 5.0 19.5 1.0 HG21 A:VAL160 5.0 16.9 1.0 HE A:ARG158 5.0 17.7 1.0

Fluorine binding site 3 out of 4 in the Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 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 Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.4 occ:0.50 F28 A:TD2301 0.0 35.4 0.5 F28 A:TD2301 0.3 34.9 0.5 C26 A:TD2301 1.3 29.6 0.5 C26 A:TD2301 1.3 29.6 0.5 C25 A:TD2301 2.3 24.6 0.5 C25 A:TD2301 2.3 24.6 0.5 C27 A:TD2301 2.3 27.1 0.5 C27 A:TD2301 2.3 27.1 0.5 H29 A:TD2301 2.5 24.6 0.5 H30 A:TD2301 2.6 27.1 0.5 H29 A:TD2301 2.6 24.6 0.5 HG2 A:GLU179 2.6 19.8 1.0 HB2 A:ASN180 2.6 24.8 1.0 H30 A:TD2301 2.6 27.1 0.5 HB3 A:ASN180 2.8 24.8 1.0 CB A:ASN180 3.1 24.8 1.0 O A:HOH420 3.2 21.9 1.0 O A:HOH520 3.4 27.3 1.0 OE1 A:GLU179 3.5 20.5 1.0 CG A:GLU179 3.5 19.8 1.0 C24 A:TD2301 3.5 23.2 0.5 CD A:GLU179 3.6 21.9 1.0 C24 A:TD2301 3.6 23.3 0.5 C22 A:TD2301 3.6 23.1 0.5 C22 A:TD2301 3.6 23.2 0.5 HD22 A:ASN180 3.6 41.3 1.0 C23 A:TD2301 4.1 22.4 0.5 CG A:ASN180 4.1 46.2 1.0 C23 A:TD2301 4.1 22.4 0.5 C A:GLU179 4.1 21.4 1.0 O A:GLU179 4.1 21.7 1.0 ND2 A:ASN180 4.2 41.3 1.0 N A:ASN180 4.2 20.8 1.0 HG3 A:GLU179 4.2 19.8 1.0 OE2 A:GLU179 4.3 20.1 1.0 CA A:ASN180 4.3 22.0 1.0 HB3 A:GLU179 4.4 19.6 1.0 H28 A:TD2301 4.4 23.2 0.5 CB A:GLU179 4.4 19.6 1.0 H28 A:TD2301 4.5 23.3 0.5 H A:ASN180 4.6 20.8 1.0 HH12 A:ARG200 4.7 18.6 1.0 C10 A:TD2301 4.8 19.8 0.5 C10 A:TD2301 4.8 19.9 0.5 CA A:GLU179 4.8 19.1 1.0 H23 A:TD2301 4.9 18.8 0.5 HA A:ASN180 4.9 22.0 1.0 H23 A:TD2301 4.9 18.8 0.5

Fluorine binding site 4 out of 4 in the Structure of Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 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 Mouse Galectin-3 Crd in Complex with Td-139 Belonging to P6522 Space Group. within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:34.9 occ:0.50 F28 A:TD2301 0.0 34.9 0.5 F28 A:TD2301 0.3 35.4 0.5 C26 A:TD2301 1.3 29.6 0.5 C26 A:TD2301 1.3 29.6 0.5 C27 A:TD2301 2.3 27.1 0.5 C27 A:TD2301 2.3 27.1 0.5 C25 A:TD2301 2.3 24.6 0.5 C25 A:TD2301 2.4 24.6 0.5 HB2 A:ASN180 2.5 24.8 1.0 H30 A:TD2301 2.5 27.1 0.5 HG2 A:GLU179 2.6 19.8 1.0 H30 A:TD2301 2.6 27.1 0.5 H29 A:TD2301 2.6 24.6 0.5 H29 A:TD2301 2.7 24.6 0.5 HB3 A:ASN180 2.8 24.8 1.0 CB A:ASN180 3.1 24.8 1.0 O A:HOH420 3.4 21.9 1.0 CG A:GLU179 3.5 19.8 1.0 C24 A:TD2301 3.6 23.2 0.5 C22 A:TD2301 3.6 23.1 0.5 C22 A:TD2301 3.6 23.2 0.5 C24 A:TD2301 3.6 23.3 0.5 O A:HOH520 3.6 27.3 1.0 CD A:GLU179 3.6 21.9 1.0 OE1 A:GLU179 3.6 20.5 1.0 HD22 A:ASN180 3.7 41.3 1.0 CG A:ASN180 4.0 46.2 1.0 C23 A:TD2301 4.1 22.4 0.5 N A:ASN180 4.1 20.8 1.0 C A:GLU179 4.1 21.4 1.0 C23 A:TD2301 4.1 22.4 0.5 HG3 A:GLU179 4.1 19.8 1.0 ND2 A:ASN180 4.2 41.3 1.0 CA A:ASN180 4.2 22.0 1.0 O A:GLU179 4.2 21.7 1.0 OE2 A:GLU179 4.3 20.1 1.0 H A:ASN180 4.5 20.8 1.0 H28 A:TD2301 4.5 23.2 0.5 HB3 A:GLU179 4.5 19.6 1.0 CB A:GLU179 4.5 19.6 1.0 H28 A:TD2301 4.5 23.3 0.5 C10 A:TD2301 4.8 19.8 0.5 C10 A:TD2301 4.8 19.9 0.5 HA A:ASN180 4.8 22.0 1.0 CA A:GLU179 4.8 19.1 1.0 H23 A:TD2301 4.8 18.8 0.5 HH12 A:ARG200 4.9 18.6 1.0 H23 A:TD2301 4.9 18.8 0.5 HA A:GLU179 4.9 19.1 1.0 OD1 A:ASN180 5.0 37.8 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