Chlorine in PDB 8itz: Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor

The structure of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itz was solved by S.Jinal, K.Amit, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.82 / 1.22
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	36.51, 57.241, 61.257, 90, 90, 90
R / Rfree (%)	14.7 / 17.3

The structure of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8itz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itz:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:18.9 occ:1.00 O A:HOH474 2.7 31.4 1.0 H15 A:QB2302 2.8 12.5 1.0 HE A:ARG162 3.0 10.2 1.0 HD21 A:ASN160 3.1 9.6 1.0 O A:HOH546 3.3 37.8 1.0 HG2 A:ARG162 3.3 10.3 1.0 H16 A:QB2302 3.4 12.2 1.0 OD1 A:ASN160 3.4 10.4 1.0 NE A:ARG162 3.5 10.3 1.0 H2 A:QB2302 3.5 13.2 1.0 ND2 A:ASN160 3.7 10.0 1.0 C14 A:QB2302 3.7 11.6 1.0 HD2 A:ARG144 3.7 15.4 1.0 H11 A:QB2302 3.8 19.9 1.0 HB2 A:ARG144 3.8 11.3 1.0 HH21 A:ARG162 3.9 10.4 1.0 HD3 A:ARG162 3.9 10.4 1.0 CG A:ASN160 4.0 9.5 1.0 HB3 A:ARG144 4.0 10.8 1.0 CZ A:ARG162 4.1 10.8 1.0 CD A:ARG162 4.1 10.5 1.0 CG A:ARG162 4.1 10.3 1.0 C17 A:QB2302 4.1 11.9 1.0 NH2 A:ARG162 4.2 10.6 1.0 HD3 A:ARG144 4.2 14.9 1.0 HH21 A:ARG144 4.3 30.2 1.0 CB A:ARG144 4.4 11.1 1.0 O5 A:QB2302 4.4 10.1 1.0 CD A:ARG144 4.4 14.7 1.0 HD22 A:ASN160 4.4 9.6 1.0 HG3 A:ARG162 4.5 10.4 1.0 C15 A:QB2302 4.5 14.1 1.0 C9 A:QB2302 4.6 13.2 1.0 C16 A:QB2302 4.6 12.6 1.0 N A:QB2302 4.7 13.1 1.0 C10 A:QB2302 4.7 19.4 1.0 HH22 A:ARG162 4.8 10.1 1.0 H14 A:QB2302 4.9 10.2 1.0 C18 A:QB2302 4.9 13.1 1.0 F A:QB2302 5.0 14.3 1.0 NH1 A:ARG162 5.0 11.0 1.0 CG A:ARG144 5.0 13.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:15.1 occ:1.00 CL1 A:QB2302 0.0 15.1 1.0 C7 A:QB2302 1.8 13.5 1.0 C8 A:QB2302 2.7 13.0 1.0 C6 A:QB2302 2.7 16.9 1.0 H10 A:QB2302 2.8 13.2 1.0 HG3 A:GLU184 3.1 12.0 1.0 HD21 A:ASN174 3.1 9.4 1.0 CL A:QB2302 3.1 24.2 1.0 O A:GLY182 3.2 11.3 1.0 H5 A:QB2302 3.2 10.8 1.0 HB3 A:TRP181 3.3 11.1 1.0 HD22 A:ASN174 3.4 9.7 1.0 O A:HOH477 3.5 27.4 1.0 HB2 A:TRP181 3.5 11.2 1.0 ND2 A:ASN174 3.6 10.0 1.0 O A:QB2302 3.7 10.8 1.0 CB A:TRP181 3.9 11.2 1.0 OE2 A:GLU184 3.9 12.3 1.0 CG A:GLU184 3.9 12.4 1.0 C3 A:QB2302 4.0 14.0 1.0 C5 A:QB2302 4.0 18.9 1.0 CD A:GLU184 4.1 12.4 1.0 O A:HOH509 4.1 18.4 1.0 HG2 A:GLU184 4.2 11.9 1.0 O A:HOH572 4.3 30.0 1.0 H A:GLU184 4.3 9.9 1.0 C A:GLY182 4.4 11.6 1.0 C4 A:QB2302 4.5 17.1 1.0 C A:TRP181 4.7 12.0 1.0 O A:HOH593 4.7 40.6 1.0 O A:TRP181 4.7 13.9 1.0 CG A:TRP181 4.8 12.3 1.0 N A:GLU184 4.8 9.9 1.0 HA A:ARG183 4.9 11.4 1.0 H9 A:QB2302 4.9 17.8 1.0 N A:GLY182 4.9 10.4 1.0 CA A:TRP181 4.9 11.1 1.0 CG A:ASN174 4.9 8.9 1.0 OE1 A:GLU184 5.0 13.6 1.0 H A:QB2302 5.0 11.0 1.0 C A:QB2302 5.0 10.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:24.2 occ:1.00 CL A:QB2302 0.0 24.2 1.0 C6 A:QB2302 1.7 16.9 1.0 C5 A:QB2302 2.7 18.9 1.0 C7 A:QB2302 2.7 13.5 1.0 H9 A:QB2302 2.8 17.8 1.0 CL1 A:QB2302 3.1 15.1 1.0 C4 A:QB2302 4.0 17.1 1.0 C8 A:QB2302 4.0 13.0 1.0 O A:HOH426 4.0 23.6 1.0 O A:HOH572 4.0 30.0 1.0 O A:HOH557 4.2 22.6 1.0 O A:HOH597 4.2 30.0 1.0 O A:HOH509 4.3 18.4 1.0 C3 A:QB2302 4.5 14.0 1.0 O A:HOH477 4.7 27.4 1.0 OE2 A:GLU184 4.7 12.3 1.0 HG3 A:GLU184 4.7 12.0 1.0 CD A:GLU184 4.8 12.4 1.0 H10 A:QB2302 4.8 13.2 1.0 H8 A:QB2302 4.9 16.1 1.0 O A:HOH421 4.9 13.0 1.0 OE1 A:GLU184 5.0 13.6 1.0

J.J.Swidorski, B.B.Beno, C.Liu, D.Yoon, K.Ghosh, H.Sale, D.Shah, K.Acharya, J.Yanchunas, B.Ellsworth, D.Cheng, A.Regueiro-Ren. Discovery and Exploration of Monosaccharide Linked Dimers to Target Fibrosis To Be Published.