Chlorine in PDB 8itx: 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: 8itx was solved by S.Jinal, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.11 / 1.12
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.35, 43.34, 48.15, 111.12, 105.87, 90.42
R / Rfree (%)	19.3 / 21.1

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

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor (pdb code 8itx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor, PDB code: 8itx:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 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:37.7 occ:1.00 O A:HOH505 2.5 7.7 1.0 H11 A:PZE303 2.9 13.2 0.0 H12A A:PZE303 3.0 13.2 0.0 NH2 A:ARG144 3.2 20.4 1.0 CD A:ARG144 3.4 14.5 1.0 H11A A:PZE303 3.5 13.2 0.0 C11 A:PZE303 3.5 20.9 1.0 H22 A:SXP302 3.6 13.2 0.0 C12 A:PZE303 3.7 20.1 1.0 H35 A:SXP302 3.8 13.2 0.0 H33 A:SXP302 3.8 13.2 0.0 C30 A:SXP302 3.8 12.3 1.0 O A:HOH459 3.9 14.7 1.0 O A:HOH523 4.0 25.4 1.0 C25 A:SXP302 4.0 12.5 1.0 H12 A:PZE303 4.1 13.2 0.0 C23 A:SXP302 4.2 10.5 1.0 CZ A:ARG144 4.2 20.9 1.0 C24 A:SXP302 4.2 10.7 1.0 NE A:ARG144 4.3 17.4 1.0 C29 A:SXP302 4.4 12.7 1.0 H23 A:SXP302 4.5 13.2 0.0 C16 A:SXP302 4.5 13.3 1.0 CG A:ARG144 4.7 13.0 1.0 CB A:ARG144 4.7 12.2 1.0 C26 A:SXP302 4.8 16.5 1.0 H24 A:SXP302 4.8 13.2 0.0 F1 A:SXP302 4.8 14.6 1.0 N10 A:PZE303 4.9 15.9 1.0 C28 A:SXP302 5.0 14.1 1.0

Chlorine binding site 2 out of 8 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:17.6 occ:0.50 CL2 A:SXP302 0.0 17.6 0.5 C39 A:SXP302 1.7 13.4 1.0 C38 A:SXP302 2.6 14.6 1.0 C34 A:SXP302 2.7 11.9 1.0 H41 A:SXP302 2.8 13.2 0.0 N8 A:SXP302 3.0 11.7 1.0 O A:HOH471 3.1 24.8 1.0 N7 A:SXP302 3.3 14.4 1.0 O A:HOH528 3.6 24.6 1.0 O A:HOH434 3.7 22.3 1.0 O A:HOH520 3.9 20.7 1.0 C31 A:SXP302 3.9 11.0 1.0 C37 A:SXP302 3.9 12.6 1.0 C35 A:SXP302 4.0 10.9 1.0 H25 A:SXP302 4.1 13.2 0.0 C32 A:SXP302 4.2 13.0 1.0 C36 A:SXP302 4.4 10.9 1.0 C18 A:SXP302 4.6 10.7 1.0 N6 A:SXP302 4.6 12.6 1.0 H40 A:SXP302 4.8 13.2 0.0 H39 A:SXP302 4.9 13.2 0.0 O6 A:SXP302 4.9 12.2 1.0

Chlorine binding site 3 out of 8 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:11.9 occ:1.00 CL1 A:SXP302 0.0 11.9 1.0 C36 A:SXP302 1.7 10.9 1.0 C35 A:SXP302 2.7 10.9 1.0 C37 A:SXP302 2.7 12.6 1.0 H39 A:SXP302 2.8 13.2 0.0 H40 A:SXP302 2.8 13.2 0.0 O A:GLY182 3.3 9.2 1.0 O A:HOH439 3.4 17.3 1.0 ND2 A:ASN174 3.6 8.8 1.0 CG A:GLU184 3.7 12.1 1.0 CB A:TRP181 3.7 10.5 1.0 O8 A:SXP302 3.8 9.9 1.0 OE2 A:GLU184 3.9 11.4 1.0 CD A:GLU184 3.9 11.7 1.0 C34 A:SXP302 4.0 11.9 1.0 C38 A:SXP302 4.0 14.6 1.0 H29 A:SXP302 4.1 13.2 0.0 C A:TRP181 4.5 11.1 1.0 C39 A:SXP302 4.5 13.4 1.0 O A:TRP181 4.5 12.7 1.0 C A:GLY182 4.5 10.0 1.0 O A:HOH422 4.5 21.2 1.0 H26 A:SXP302 4.7 13.2 0.0 OE1 A:GLU184 4.7 14.3 1.0 CG A:TRP181 4.7 10.8 1.0 CA A:TRP181 4.7 9.6 1.0 N A:GLY182 4.7 9.8 1.0 H41 A:SXP302 4.8 13.2 0.0 CG A:ASN174 4.9 8.2 1.0 O A:HOH455 5.0 15.6 1.0

Chlorine binding site 4 out of 8 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 4 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:18.6 occ:0.50 CL A:SXP302 0.0 18.6 0.5 C28 A:SXP302 1.6 14.1 1.0 C27 A:SXP302 2.6 18.1 1.0 C29 A:SXP302 2.6 12.7 1.0 F A:SXP302 2.8 23.0 1.0 F1 A:SXP302 2.9 14.6 1.0 N A:GLY238 3.2 12.3 1.0 CA A:GLY238 3.2 13.4 1.0 OG A:SER237 3.4 13.6 0.5 CB A:SER237 3.5 13.9 0.5 C A:SER237 3.6 11.1 1.0 NE A:ARG144 3.6 17.4 1.0 CB A:SER237 3.7 13.9 0.5 C26 A:SXP302 3.9 16.5 1.0 C30 A:SXP302 3.9 12.3 1.0 CD A:ARG144 4.0 14.5 1.0 O A:SER237 4.0 11.8 1.0 CG A:ARG144 4.0 13.0 1.0 CZ A:ARG144 4.1 20.9 1.0 CA A:SER237 4.2 11.5 0.5 CA A:SER237 4.3 11.3 0.5 NH1 A:ARG144 4.4 24.8 1.0 C25 A:SXP302 4.4 12.5 1.0 O A:HOH501 4.5 19.9 1.0 N A:ALA146 4.6 10.4 1.0 C A:GLY238 4.6 11.9 1.0 OG A:SER237 4.7 14.8 0.5 CB A:ALA146 4.7 11.1 1.0 H34 A:SXP302 4.7 13.2 0.0 H35 A:SXP302 4.8 13.2 0.0 NH2 A:ARG144 4.8 20.4 1.0 O A:ARG144 4.8 12.2 1.0 C A:ILE145 4.9 10.1 1.0 CB A:ARG144 5.0 12.2 1.0

Chlorine binding site 5 out of 8 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 5 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:42.0 occ:1.00 O B:HOH503 2.5 10.3 1.0 H9A A:PZE303 2.8 13.2 0.0 NH2 B:ARG144 3.0 26.4 1.0 H23 B:SXP302 3.2 13.2 0.0 H22 B:SXP302 3.6 13.2 0.0 CD B:ARG144 3.7 15.6 1.0 H35 B:SXP302 3.8 13.2 0.0 H9 A:PZE303 3.8 13.2 0.0 C9 A:PZE303 3.8 17.8 1.0 O B:HOH492 3.9 18.2 1.0 C16 B:SXP302 3.9 13.9 1.0 C30 B:SXP302 3.9 15.0 1.0 C25 B:SXP302 3.9 15.7 1.0 C23 B:SXP302 4.0 13.1 1.0 H33 B:SXP302 4.0 13.2 0.0 C24 B:SXP302 4.0 14.8 1.0 CZ B:ARG144 4.1 26.1 1.0 H32 B:SXP302 4.2 13.2 0.0 NE B:ARG144 4.3 19.3 1.0 H24 B:SXP302 4.4 13.2 0.0 C29 B:SXP302 4.6 16.6 1.0 C26 B:SXP302 4.6 17.4 1.0 N3 B:SXP302 4.7 12.8 1.0 H8 A:PZE303 4.8 13.2 0.0 N10 A:PZE303 4.8 15.9 1.0 N4 B:SXP302 4.8 15.8 1.0 O6 B:SXP302 4.8 13.2 1.0 C8 A:PZE303 4.9 22.8 1.0 C15 B:SXP302 4.9 16.4 1.0 C17 B:SXP302 4.9 12.6 1.0 CG B:ARG144 4.9 15.7 1.0

Chlorine binding site 6 out of 8 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 6 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:18.6 occ:0.50 CL2 B:SXP302 0.0 18.6 0.5 C39 B:SXP302 1.7 15.8 1.0 C38 B:SXP302 2.6 16.9 1.0 C34 B:SXP302 2.7 13.4 1.0 H41 B:SXP302 2.8 13.2 0.0 N8 B:SXP302 3.0 13.6 1.0 N7 B:SXP302 3.3 15.2 1.0 C31 B:SXP302 3.7 13.1 1.0 H25 B:SXP302 3.8 13.2 0.0 O B:HOH424 3.9 25.5 1.0 C37 B:SXP302 3.9 14.3 1.0 C35 B:SXP302 3.9 12.7 1.0 O A:HOH513 4.0 20.0 1.0 O5 B:SXP302 4.0 19.2 1.0 O B:HOH465 4.1 22.0 1.0 C32 B:SXP302 4.2 16.1 1.0 C18 B:SXP302 4.3 13.2 1.0 N6 B:SXP302 4.4 14.6 1.0 C36 B:SXP302 4.4 13.3 1.0 O6 B:SXP302 4.7 13.2 1.0 C15 B:SXP302 4.8 16.4 1.0 H40 B:SXP302 4.8 13.2 0.0 H39 B:SXP302 4.8 13.2 0.0

Chlorine binding site 7 out of 8 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 7 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:14.4 occ:1.00 CL1 B:SXP302 0.0 14.4 1.0 C36 B:SXP302 1.7 13.3 1.0 C35 B:SXP302 2.6 12.7 1.0 C37 B:SXP302 2.7 14.3 1.0 H39 B:SXP302 2.7 13.2 0.0 H40 B:SXP302 2.8 13.2 0.0 O B:GLY182 3.3 10.7 1.0 ND2 B:ASN174 3.7 9.7 1.0 CB B:TRP181 3.7 12.6 1.0 CG B:GLU184 3.8 12.2 1.0 O8 B:SXP302 3.8 10.9 1.0 OE2 B:GLU184 3.9 12.0 1.0 C34 B:SXP302 3.9 13.4 1.0 C38 B:SXP302 4.0 16.9 1.0 CD B:GLU184 4.0 13.2 1.0 H29 B:SXP302 4.2 13.2 0.0 O B:TRP181 4.4 13.2 1.0 C39 B:SXP302 4.4 15.8 1.0 C B:TRP181 4.5 11.5 1.0 C B:GLY182 4.5 10.0 1.0 O B:HOH409 4.6 22.6 1.0 O B:HOH473 4.7 20.7 1.0 CG B:TRP181 4.7 11.8 1.0 CA B:TRP181 4.7 12.0 1.0 N B:GLY182 4.8 10.7 1.0 OE1 B:GLU184 4.8 15.0 1.0 H41 B:SXP302 4.9 13.2 0.0 H28 B:SXP302 4.9 13.2 0.0 C20 B:SXP302 4.9 10.6 1.0 O7 B:SXP302 4.9 11.2 1.0 CG B:ASN174 5.0 9.5 1.0

Chlorine binding site 8 out of 8 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 8 of Crystal Structure of Human Galectin-3 in Complex with Small Molecule Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:19.8 occ:0.50 CL B:SXP302 0.0 19.8 0.5 C28 B:SXP302 1.6 16.4 1.0 C27 B:SXP302 2.6 18.1 1.0 C29 B:SXP302 2.6 16.6 1.0 F B:SXP302 2.8 21.4 1.0 F1 B:SXP302 2.9 16.8 1.0 CA B:GLY238 3.1 15.1 1.0 N B:GLY238 3.1 15.2 1.0 OG B:SER237 3.5 22.4 1.0 NE B:ARG144 3.6 19.3 1.0 C B:SER237 3.7 13.9 1.0 CB B:SER237 3.9 18.6 1.0 CZ B:ARG144 3.9 26.1 1.0 O B:HOH487 3.9 26.3 1.0 C26 B:SXP302 3.9 17.4 1.0 C30 B:SXP302 3.9 15.0 1.0 NH1 B:ARG144 4.0 28.8 1.0 CG B:ARG144 4.1 15.7 1.0 CD B:ARG144 4.1 15.6 1.0 O B:SER237 4.2 14.4 1.0 O B:HOH414 4.2 28.9 1.0 C25 B:SXP302 4.4 15.7 1.0 CA B:SER237 4.4 15.4 1.0 NH2 B:ARG144 4.5 26.4 1.0 C B:GLY238 4.5 14.8 1.0 H35 B:SXP302 4.7 13.2 0.0 H34 B:SXP302 4.7 13.2 0.0 O B:ARG144 4.8 14.4 1.0 N B:ALA146 4.9 11.7 1.0 CB B:ALA146 4.9 13.3 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.