Chlorine 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:

Fluorine

(F)

5 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor, PDB code: 7xfa:
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 Monosaccharide Inhibitor


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:12.2 occ:0.90 CLB A:D9J301 0.0 12.2 0.9 CBH A:D9J301 1.7 11.9 1.0 CBG A:D9J301 2.7 12.3 1.0 CBI A:D9J301 2.7 11.3 1.0 HBG A:D9J301 2.8 11.9 1.0 HBI A:D9J301 2.9 11.8 1.0 HBN A:D9J301 3.1 10.7 1.0 O A:GLY182 3.3 8.9 1.0 O A:HOH467 3.5 20.0 1.0 ND2 A:ASN174 3.7 7.3 1.0 OAI A:D9J301 3.8 8.8 1.0 OE2 A:GLU184 3.8 9.3 1.0 CB A:TRP181 3.8 8.8 1.0 CG A:GLU184 3.9 8.8 1.0 O A:HOH607 3.9 29.3 1.0 CBF A:D9J301 4.0 13.6 1.0 CBD A:D9J301 4.0 11.4 1.0 CD A:GLU184 4.1 9.1 1.0 O A:HOH521 4.5 13.9 1.0 C A:GLY182 4.5 9.1 1.0 O A:TRP181 4.5 11.3 1.0 C A:TRP181 4.6 9.9 1.0 CBE A:D9J301 4.6 13.0 1.0 HBF A:D9J301 4.8 14.5 1.0 CG A:TRP181 4.8 8.9 1.0 CA A:TRP181 4.9 8.7 1.0 N A:GLY182 4.9 8.5 1.0 OE1 A:GLU184 4.9 10.0 1.0 HAF A:D9J301 5.0 8.4 1.0 CG A:ASN174 5.0 7.0 1.0 O A:HOH611 5.0 27.1 1.0

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


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 Monosaccharide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.0 occ:0.70 CLA A:D9J301 0.0 18.0 0.7 CAS A:D9J301 1.7 14.1 1.0 CAR A:D9J301 2.6 15.2 1.0 CAT A:D9J301 2.7 12.2 1.0 FAV A:D9J301 2.8 18.9 1.0 FAX A:D9J301 3.1 12.6 1.0 N A:GLY238 3.2 8.2 1.0 CA A:GLY238 3.3 8.8 1.0 NE A:ARG144 3.5 13.9 1.0 OG A:SER237 3.5 7.2 0.5 CB A:SER237 3.6 10.7 0.5 CZ A:ARG144 3.7 24.1 1.0 NH1 A:ARG144 3.7 21.4 1.0 O A:HOH456 3.7 26.2 1.0 CB A:SER237 3.8 9.2 0.5 C A:SER237 3.8 7.8 1.0 CAQ A:D9J301 3.9 12.3 1.0 CAU A:D9J301 4.0 11.0 1.0 O A:HOH552 4.1 16.7 1.0 CD A:ARG144 4.2 11.9 1.0 O A:HOH620 4.2 32.9 1.0 CG A:ARG144 4.3 10.4 1.0 CA A:SER237 4.4 7.6 0.5 O A:HOH505 4.4 17.7 1.0 O A:SER237 4.4 8.0 1.0 CA A:SER237 4.4 7.4 0.5 NH2 A:ARG144 4.5 17.3 1.0 CAP A:D9J301 4.5 11.6 1.0 C A:GLY238 4.7 8.2 1.0 HAQ A:D9J301 4.7 12.1 1.0 OG A:SER237 4.8 15.2 0.5 HAU A:D9J301 4.9 10.5 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