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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

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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

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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

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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: Sun Jul 21 17:19:22 2024

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