Atomistry » Chlorine » PDB 4j93-4jk9 » 4jc1
Atomistry »
  Chlorine »
    PDB 4j93-4jk9 »
      4jc1 »

Chlorine in PDB 4jc1: Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside

Protein crystallography data

The structure of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside, PDB code: 4jc1 was solved by P.M.Collins, H.Blanchard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.79 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.788, 58.003, 63.378, 90.00, 90.00, 90.00
R / Rfree (%) 13.5 / 14.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside (pdb code 4jc1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside, PDB code: 4jc1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4jc1

Go back to Chlorine Binding Sites List in 4jc1
Chlorine binding site 1 out of 5 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:20.3
occ:0.55
 O A:HOH534 0.2 21.0 0.5
O A:HOH420 3.1 21.7 1.0
N A:LYS226 3.1 8.6 1.0
O A:HOH449 3.3 29.9 1.0
N A:LYS227 3.6 8.2 1.0
CG A:LYS227 3.8 12.1 1.0
CA A:LYS226 4.0 9.1 1.0
CG1 A:VAL225 4.0 11.7 1.0
C A:VAL225 4.0 8.5 1.0
CA A:VAL225 4.0 8.3 1.0
CD A:LYS227 4.1 14.7 1.0
CB A:LYS226 4.1 11.3 1.0
CB A:LYS227 4.2 10.0 1.0
C A:LYS226 4.2 8.7 1.0
CA A:LYS227 4.5 8.4 1.0
CE A:LYS227 4.5 17.2 1.0
CB A:VAL225 4.6 8.6 1.0
NH1 A:ARG151 4.6 14.4 1.0
O A:HOH448 4.6 29.2 1.0
CZ A:ARG151 4.8 11.4 1.0
CG A:LYS226 4.8 13.1 1.0
O A:HOH411 4.8 18.8 1.0
O A:ARG224 5.0 9.8 1.0

Chlorine binding site 2 out of 5 in 4jc1

Go back to Chlorine Binding Sites List in 4jc1
Chlorine binding site 2 out of 5 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:20.3
occ:0.32
 O A:HOH532 0.4 18.9 0.7
OG A:SER232 2.8 14.1 0.5
N A:GLY152 3.1 8.0 1.0
O A:GLN150 3.3 8.0 0.5
O A:HOH454 3.4 27.6 1.0
CB A:SER232 3.7 7.4 0.5
O A:GLN150 3.7 8.1 0.5
CG A:LYS233 3.9 11.3 0.5
CA A:GLY152 3.9 7.8 1.0
N A:SER232 3.9 7.0 0.5
N A:SER232 3.9 8.2 0.5
O A:GLU230 4.0 7.1 1.0
CB A:SER232 4.0 9.5 0.5
CA A:ARG151 4.0 7.7 1.0
C A:ARG151 4.0 7.2 1.0
C A:GLN150 4.1 7.5 0.5
N A:LYS233 4.1 6.7 0.5
CA A:SER232 4.1 6.7 0.5
C A:GLN150 4.2 7.0 0.5
C A:SER232 4.2 7.5 0.5
CA A:SER232 4.2 8.2 0.5
C A:SER232 4.2 6.1 0.5
N A:LYS233 4.2 8.1 0.5
CD A:LYS233 4.3 14.1 0.5
CB A:LYS233 4.4 11.4 0.5
CB A:LYS233 4.4 9.7 0.5
N A:ARG151 4.4 7.8 1.0
OG A:SER232 4.4 7.8 0.5
CB A:GLN150 4.6 9.0 0.5
O A:GLY152 4.7 9.7 1.0
CE A:LYS233 4.7 15.0 0.5
O A:SER232 4.7 7.6 0.5
C A:GLY152 4.8 7.0 1.0
CA A:LYS233 4.9 8.4 0.5
O A:SER232 4.9 6.9 0.5
CB A:GLN150 5.0 10.3 0.5
CA A:LYS233 5.0 9.3 0.5

Chlorine binding site 3 out of 5 in 4jc1

Go back to Chlorine Binding Sites List in 4jc1
Chlorine binding site 3 out of 5 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:19.1
occ:0.26
 O A:HOH531 0.5 25.2 0.7
N A:SER194 3.2 9.0 1.0
NH2 A:ARG169 3.4 22.6 0.5
CZ A:ARG169 3.4 21.2 0.5
OG A:SER194 3.4 18.5 1.0
NH1 A:ARG169 3.5 24.2 0.5
CD2 A:PHE163 3.6 10.8 1.0
NE A:ARG169 3.7 19.2 0.5
NH1 A:ARG169 3.8 23.0 0.5
CA A:GLU193 3.8 9.6 0.5
CB A:SER194 3.8 10.7 1.0
CA A:GLU193 3.8 9.4 0.5
CE2 A:PHE163 3.9 11.6 1.0
CG A:GLU193 4.0 10.9 0.5
C A:GLU193 4.0 9.0 0.5
C A:GLU193 4.0 8.9 0.5
O A:HOH467 4.0 35.2 1.0
CA A:SER194 4.1 8.9 1.0
CD A:ARG169 4.1 17.3 0.5
CD A:ARG169 4.2 15.8 0.5
CB A:GLU193 4.5 10.0 0.5
CZ A:ARG169 4.5 20.6 0.5
CB A:GLU193 4.6 9.3 0.5
O A:PHE192 4.6 13.4 1.0
NE A:ARG169 4.8 15.8 0.5
CG A:PHE163 4.8 9.3 1.0
N A:GLU193 4.9 10.2 0.5
N A:GLU193 4.9 9.9 0.5

Chlorine binding site 4 out of 5 in 4jc1

Go back to Chlorine Binding Sites List in 4jc1
Chlorine binding site 4 out of 5 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:23.6
occ:0.20
 O A:HOH530 0.5 27.2 0.8
NE A:ARG144 3.1 24.4 1.0
O A:HOH465 3.2 31.0 1.0
ND2 A:ASN160 3.2 10.7 1.0
CB A:ARG144 3.4 13.8 1.0
OD1 A:ASN160 3.4 11.9 1.0
CD A:ARG144 3.6 21.6 1.0
CG A:ARG162 3.7 9.2 1.0
NE A:ARG162 3.7 11.3 1.0
CG A:ASN160 3.8 8.3 1.0
CD A:ARG162 4.1 10.0 1.0
CZ A:ARG144 4.1 27.2 1.0
CG A:ARG144 4.1 17.2 1.0
NH2 A:ARG144 4.2 26.0 1.0
CZ A:ARG162 4.6 11.4 1.0
CA A:ARG144 4.7 11.5 1.0
CB A:ARG162 4.8 8.6 1.0
NH2 A:ARG162 4.8 12.5 1.0
O A:PRO161 4.9 10.3 1.0
ND2 A:ASN143 4.9 21.0 0.5
O A:HOH514 4.9 37.4 1.0

Chlorine binding site 5 out of 5 in 4jc1

Go back to Chlorine Binding Sites List in 4jc1
Chlorine binding site 5 out of 5 in the Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Galectin-3 Carbohydrate Recognition Domain in Complex with Thiodigalactoside within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:22.9
occ:0.43
 O A:HOH533 0.4 22.2 0.6
NE2 A:HIS208 2.5 9.1 0.3
CD2 A:HIS208 2.8 8.1 0.3
CE1 A:HIS208 3.2 10.0 0.3
ND1 A:HIS208 3.2 10.8 0.7
N A:ASP207 3.2 8.2 1.0
CB A:GLU205 3.6 9.1 0.4
CB A:ASP207 3.6 8.4 1.0
CG A:HIS208 3.6 7.8 0.3
CB A:GLU205 3.7 10.2 0.6
CA A:ASP207 3.7 7.6 1.0
ND1 A:HIS208 3.8 9.7 0.3
N A:HIS208 3.8 7.9 0.7
N A:HIS208 3.9 7.4 0.3
OE1 A:GLU205 3.9 18.7 0.6
N A:PRO206 4.0 8.7 1.0
CD A:PRO206 4.0 9.4 1.0
CE1 A:HIS208 4.1 11.2 0.7
C A:ASP207 4.1 7.3 1.0
CG A:HIS208 4.2 9.5 0.7
C A:GLU205 4.3 8.2 0.6
C A:PRO206 4.3 8.4 1.0
C A:GLU205 4.4 8.1 0.4
CB A:HIS208 4.4 8.1 0.7
OD2 A:ASP207 4.4 17.5 1.0
CG A:ASP207 4.4 11.5 1.0
CG A:GLU205 4.6 10.4 0.4
CA A:PRO206 4.6 8.9 1.0
CA A:GLU205 4.6 8.8 0.6
CA A:GLU205 4.6 8.3 0.4
CB A:PRO206 4.6 9.6 1.0
CD A:GLU205 4.7 14.9 0.6
CA A:HIS208 4.7 7.7 0.7
CG A:GLU205 4.8 11.8 0.6
CB A:HIS208 4.8 7.6 0.3
CA A:HIS208 4.9 7.2 0.3
CG A:PRO206 4.9 10.1 1.0
O A:HIS208 4.9 7.4 0.3
O A:GLU205 4.9 9.1 0.6

Reference:

K.Bum-Erdene, I.A.Gagarinov, P.M.Collins, M.Winger, A.G.Pearson, J.C.Wilson, H.Leffler, U.J.Nilsson, I.D.Grice, H.Blanchard. Investigation Into the Feasibility of Thioditaloside As A Novel Scaffold For Galectin-3-Specific Inhibitors. Chembiochem V. 14 1331 2013.
ISSN: ISSN 1439-4227
PubMed: 23864426
DOI: 10.1002/CBIC.201300245
Page generated: Fri Jul 11 17:14:43 2025

Last articles

Mg in 5QTN
Mg in 5QTM
Mg in 5QTL
Mg in 5QKB
Mg in 5QQC
Mg in 5QKA
Mg in 5QK9
Mg in 5QK8
Mg in 5QK7
Mg in 5QK6
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy