Fluorine in PDB 7xfa: Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor

The structure of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor, PDB code: 7xfa was solved by J.Shukla, S.Raman, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.35 / 0.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.824, 58.187, 63.118, 90, 90, 90
R / Rfree (%)	19.1 / 20.5

The structure of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor 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 Monosaccharide Inhibitor (pdb code 7xfa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor, PDB code: 7xfa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.3 occ:0.80 FBM A:D9J301 0.0 17.3 0.8 CBL A:D9J301 1.3 15.8 1.0 FBO A:D9J301 2.1 17.3 0.8 FBN A:D9J301 2.1 16.8 0.8 CBE A:D9J301 2.3 13.0 1.0 CBD A:D9J301 2.9 11.4 1.0 NBC A:D9J301 2.9 11.0 1.0 NBB A:D9J301 2.9 11.8 1.0 CBF A:D9J301 3.4 13.6 1.0 HBF A:D9J301 3.7 14.5 1.0 CAG A:D9J301 3.8 10.0 1.0 CBA A:D9J301 3.8 12.9 1.0 CBI A:D9J301 4.2 11.3 1.0 NAZ A:D9J301 4.3 11.0 1.0 HAD A:D9J301 4.3 9.4 1.0 HBK A:D9J301 4.4 14.5 1.0 CBG A:D9J301 4.6 12.3 1.0 CAD A:D9J301 4.6 9.3 1.0 CBK A:D9J301 4.7 14.6 1.0 CBH A:D9J301 4.9 11.9 1.0 HBI A:D9J301 5.0 11.8 1.0 OAY A:D9J301 5.0 11.4 1.0

Fluorine binding site 2 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.8 occ:0.80 FBN A:D9J301 0.0 16.8 0.8 CBL A:D9J301 1.4 15.8 1.0 FBM A:D9J301 2.1 17.3 0.8 FBO A:D9J301 2.2 17.3 0.8 HBF A:D9J301 2.3 14.5 1.0 CBE A:D9J301 2.3 13.0 1.0 CBF A:D9J301 2.7 13.6 1.0 O A:HOH612 3.3 42.9 1.0 CBD A:D9J301 3.7 11.4 1.0 CBG A:D9J301 4.1 12.3 1.0 NBC A:D9J301 4.3 11.0 1.0 O A:HOH424 4.4 30.2 1.0 HAD A:D9J301 4.5 9.4 1.0 O A:HOH540 4.6 18.6 1.0 HBG A:D9J301 4.7 11.9 1.0 CBI A:D9J301 4.8 11.3 1.0 NBB A:D9J301 4.8 11.8 1.0 CBH A:D9J301 4.9 11.9 1.0 CAG A:D9J301 5.0 10.0 1.0

Fluorine binding site 3 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.3 occ:0.80 FBO A:D9J301 0.0 17.3 0.8 CBL A:D9J301 1.3 15.8 1.0 FBM A:D9J301 2.1 17.3 0.8 FBN A:D9J301 2.2 16.8 0.8 CBE A:D9J301 2.3 13.0 1.0 HAD A:D9J301 2.8 9.4 1.0 CBD A:D9J301 2.9 11.4 1.0 NBC A:D9J301 3.0 11.0 1.0 O A:HOH424 3.0 30.2 1.0 CAG A:D9J301 3.2 10.0 1.0 OAY A:D9J301 3.3 11.4 1.0 CBF A:D9J301 3.4 13.6 1.0 CAD A:D9J301 3.4 9.3 1.0 HBF A:D9J301 3.6 14.5 1.0 NBB A:D9J301 3.7 11.8 1.0 NAZ A:D9J301 4.0 11.0 1.0 CAC A:D9J301 4.0 9.4 1.0 HAY A:D9J301 4.0 11.2 1.0 O A:HOH612 4.2 42.9 1.0 CBI A:D9J301 4.2 11.3 1.0 CBA A:D9J301 4.2 12.9 1.0 HAB A:D9J301 4.5 10.2 1.0 CBG A:D9J301 4.5 12.3 1.0 OAE A:D9J301 4.7 8.4 1.0 HAC A:D9J301 4.8 9.4 1.0 CD1 A:TRP181 4.8 10.7 1.0 CBH A:D9J301 4.9 11.9 1.0 CAB A:D9J301 4.9 8.8 1.0 HBI A:D9J301 5.0 11.8 1.0 HAF A:D9J301 5.0 8.4 1.0

Fluorine binding site 4 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:18.9 occ:1.00 FAV A:D9J301 0.0 18.9 1.0 CAR A:D9J301 1.4 15.2 1.0 CAS A:D9J301 2.4 14.1 1.0 CAQ A:D9J301 2.4 12.3 1.0 HAQ A:D9J301 2.6 12.1 1.0 CLA A:D9J301 2.8 18.0 0.7 O A:HOH505 3.3 17.7 1.0 O A:HOH620 3.4 32.9 1.0 NH1 A:ARG144 3.4 21.4 1.0 CAT A:D9J301 3.6 12.2 1.0 CAP A:D9J301 3.7 11.6 1.0 CZ A:ARG144 3.7 24.1 1.0 NH2 A:ARG144 3.9 17.3 1.0 CAU A:D9J301 4.1 11.0 1.0 OG A:SER237 4.4 7.2 0.5 NE A:ARG144 4.4 13.9 1.0 CB A:SER237 4.7 10.7 0.5 FAX A:D9J301 4.8 12.6 1.0 CB A:SER237 4.8 9.2 0.5 CAM A:D9J301 4.8 10.6 1.0

Fluorine binding site 5 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:12.6 occ:1.00 FAX A:D9J301 0.0 12.6 1.0 CAT A:D9J301 1.4 12.2 1.0 CAU A:D9J301 2.4 11.0 1.0 CAS A:D9J301 2.4 14.1 1.0 HAU A:D9J301 2.6 10.5 1.0 CLA A:D9J301 3.1 18.0 0.7 C A:ILE145 3.3 6.8 1.0 CG A:ARG144 3.3 10.4 1.0 CB A:ALA146 3.4 8.5 1.0 N A:ALA146 3.5 6.9 1.0 CB A:ARG144 3.5 10.5 1.0 CD A:ARG144 3.5 11.9 1.0 O A:ILE145 3.5 6.9 1.0 N A:ILE145 3.6 7.1 1.0 CAR A:D9J301 3.6 15.2 1.0 CAP A:D9J301 3.7 11.6 1.0 CA A:ILE145 3.8 6.9 1.0 ND2 A:ASN160 3.8 8.6 1.0 C A:ARG144 3.8 8.3 1.0 NE A:ARG144 4.0 13.9 1.0 CA A:ALA146 4.0 6.7 1.0 CAQ A:D9J301 4.1 12.3 1.0 O A:ARG144 4.2 8.7 1.0 CA A:ARG144 4.3 8.0 1.0 CA A:GLY238 4.4 8.8 1.0 OG A:SER237 4.5 7.2 0.5 O A:SER237 4.5 8.0 1.0 CZ A:ARG144 4.6 24.1 1.0 FAV A:D9J301 4.8 18.9 1.0 C A:SER237 4.8 7.8 1.0 N A:GLY238 4.8 8.2 1.0 CAM A:D9J301 4.8 10.6 1.0 O A:HOH566 4.8 6.9 1.0 HAL A:D9J301 4.9 7.6 1.0 NH2 A:ARG144 4.9 17.3 1.0 CG A:ASN160 5.0 7.5 1.0

C.Liu, P.R.Jalagam, J.Feng, W.Wang, T.Raja, M.R.Sura, R.K.V.L.P.Manepalli, B.R.Aliphedi, S.Medavarapu, S.K.Nair, V.Muthalagu, R.Natesan, A.Gupta, B.Beno, M.Panda, K.Ghosh, J.K.Shukla, H.Sale, P.Haldar, N.Kalidindi, D.Shah, D.Patel, A.Mathur, B.A.Ellsworth, D.Cheng, A.Regueiro-Ren. Identification of Monosaccharide Derivatives As Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3. J.Med.Chem. V. 65 11084 2022.
ISSN: ISSN 0022-2623
PubMed: 35969688
DOI: 10.1021/ACS.JMEDCHEM.2C00517