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Fluorine in PDB 6rzj: Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)

Protein crystallography data

The structure of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine), PDB code: 6rzj was solved by R.Kumar, M.L.Verteramo, U.J.Nilsson, D.T.Logan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.91 / 1.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.926, 57.814, 63.067, 90.00, 90.00, 90.00
R / Rfree (%) 14.7 / 18

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) (pdb code 6rzj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine), PDB code: 6rzj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6rzj

Go back to Fluorine Binding Sites List in 6rzj
Fluorine binding site 1 out of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:19.2
occ:1.00
F1 A:KPB301 0.0 19.2 1.0
C16 A:KPB301 1.3 16.1 1.0
C17 A:KPB301 2.4 14.6 1.0
C15 A:KPB301 2.4 15.5 1.0
H151 A:KPB301 2.6 18.7 1.0
F3 A:KPB301 2.7 16.1 1.0
O A:HOH539 3.0 30.7 1.0
HB3 A:SER237 3.2 17.0 0.4
O A:HOH621 3.3 29.8 1.0
HH22 A:ARG144 3.3 26.0 1.0
HB2 A:SER237 3.3 16.9 0.6
NH2 A:ARG144 3.4 21.6 1.0
HG A:SER237 3.6 15.7 0.6
C18 A:KPB301 3.6 13.9 1.0
O A:HOH503 3.6 28.0 1.0
HH21 A:ARG144 3.6 26.0 1.0
OG A:SER237 3.6 13.1 0.6
C14 A:KPB301 3.6 13.9 1.0
O A:HOH640 3.7 40.4 1.0
HB2 A:SER237 3.7 17.0 0.4
CZ A:ARG144 3.8 19.2 1.0
CB A:SER237 3.8 14.2 0.4
CB A:SER237 3.9 14.1 0.6
HH12 A:ARG144 4.0 24.7 1.0
NH1 A:ARG144 4.1 20.5 1.0
C19 A:KPB301 4.1 13.7 1.0
O A:HOH547 4.1 27.8 1.0
OG A:SER237 4.3 13.9 0.4
HB3 A:SER237 4.3 16.9 0.6
NE A:ARG144 4.5 17.6 1.0
O A:HOH552 4.6 19.4 1.0
HE A:ARG144 4.6 21.1 1.0
HH11 A:ARG144 4.6 24.7 1.0
F2 A:KPB301 4.7 14.7 1.0
O A:HOH461 4.7 18.8 1.0
HG A:SER237 4.7 16.7 0.4
H A:GLY238 4.8 14.4 1.0
C13 A:KPB301 4.9 14.3 1.0
HA2 A:GLY238 4.9 14.4 1.0
HB3 A:ALA146 5.0 14.2 1.0
N A:GLY238 5.0 12.0 1.0

Fluorine binding site 2 out of 4 in 6rzj

Go back to Fluorine Binding Sites List in 6rzj
Fluorine binding site 2 out of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:14.7
occ:1.00
F2 A:KPB301 0.0 14.7 1.0
C18 A:KPB301 1.4 13.9 1.0
C17 A:KPB301 2.3 14.6 1.0
C19 A:KPB301 2.4 13.7 1.0
H191 A:KPB301 2.6 16.5 1.0
HG3 A:ARG144 2.6 16.7 1.0
F3 A:KPB301 2.7 16.1 1.0
HB2 A:ARG144 2.8 16.3 1.0
HB2 A:ALA146 2.8 14.2 1.0
HD2 A:ARG144 3.1 18.8 1.0
C A:ILE145 3.1 10.5 1.0
CG A:ARG144 3.2 13.9 1.0
O A:ILE145 3.3 10.9 1.0
HD22 A:ASN160 3.4 14.8 1.0
HD21 A:ASN160 3.4 14.8 1.0
N A:ALA146 3.4 11.2 1.0
N A:ILE145 3.4 11.4 1.0
CB A:ARG144 3.4 13.6 1.0
CB A:ALA146 3.5 11.9 1.0
HB3 A:ALA146 3.5 14.2 1.0
HA A:ILE145 3.5 14.2 1.0
CD A:ARG144 3.6 15.6 1.0
CA A:ILE145 3.6 11.8 1.0
C16 A:KPB301 3.6 16.1 1.0
H A:ILE145 3.6 13.7 1.0
ND2 A:ASN160 3.6 12.3 1.0
C14 A:KPB301 3.6 13.9 1.0
H A:ALA146 3.6 13.4 1.0
C A:ARG144 3.6 11.8 1.0
HG A:SER237 3.8 15.7 0.6
HA3 A:GLY238 3.8 14.4 1.0
CA A:ALA146 4.0 11.3 1.0
NE A:ARG144 4.0 17.6 1.0
C15 A:KPB301 4.1 15.5 1.0
O A:ARG144 4.1 12.3 1.0
HG2 A:ARG144 4.1 16.7 1.0
CA A:ARG144 4.2 12.2 1.0
HE A:ARG144 4.2 21.1 1.0
HB3 A:ARG144 4.2 16.3 1.0
HA A:ALA146 4.3 13.6 1.0
HA2 A:GLY238 4.3 14.4 1.0
HB1 A:ALA146 4.4 14.2 1.0
HB2 A:SER237 4.4 17.0 0.4
HD3 A:ARG144 4.4 18.8 1.0
CA A:GLY238 4.5 12.0 1.0
O A:SER237 4.5 12.3 1.0
OG A:SER237 4.6 13.1 0.6
HA A:ARG144 4.6 14.6 1.0
CZ A:ARG144 4.6 19.2 1.0
HH11 A:ARG144 4.6 24.7 1.0
F1 A:KPB301 4.7 19.2 1.0
S A:SCN302 4.8 21.5 1.0
CG A:ASN160 4.8 11.7 1.0
C A:SER237 4.8 11.6 1.0
C13 A:KPB301 4.8 14.3 1.0
NH1 A:ARG144 4.9 20.5 1.0
N A:GLY238 4.9 12.0 1.0
C A:SCN302 4.9 22.3 1.0
H121 A:KPB301 5.0 15.9 1.0

Fluorine binding site 3 out of 4 in 6rzj

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Fluorine binding site 3 out of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:16.1
occ:1.00
F3 A:KPB301 0.0 16.1 1.0
C17 A:KPB301 1.4 14.6 1.0
C16 A:KPB301 2.4 16.1 1.0
C18 A:KPB301 2.4 13.9 1.0
HG A:SER237 2.6 15.7 0.6
F1 A:KPB301 2.7 19.2 1.0
F2 A:KPB301 2.7 14.7 1.0
HA2 A:GLY238 2.7 14.4 1.0
HB3 A:SER237 2.9 17.0 0.4
HB2 A:SER237 3.0 17.0 0.4
HA3 A:GLY238 3.0 14.4 1.0
HB2 A:SER237 3.0 16.9 0.6
N A:GLY238 3.1 12.0 1.0
CA A:GLY238 3.1 12.0 1.0
OG A:SER237 3.2 13.1 0.6
HG3 A:ARG144 3.3 16.7 1.0
H A:GLY238 3.3 14.4 1.0
CB A:SER237 3.4 14.2 0.4
HE A:ARG144 3.4 21.1 1.0
C A:SER237 3.5 11.6 1.0
NE A:ARG144 3.5 17.6 1.0
CB A:SER237 3.5 14.1 0.6
C15 A:KPB301 3.6 15.5 1.0
C19 A:KPB301 3.7 13.7 1.0
O A:HOH547 3.7 27.8 1.0
HH21 A:ARG144 3.7 26.0 1.0
CZ A:ARG144 3.8 19.2 1.0
O A:SER237 3.8 12.3 1.0
NH2 A:ARG144 3.9 21.6 1.0
HB3 A:ALA146 4.0 14.2 1.0
HD2 A:ARG144 4.0 18.8 1.0
CA A:SER237 4.1 12.5 0.4
CG A:ARG144 4.1 13.9 1.0
CA A:SER237 4.1 12.6 0.6
CD A:ARG144 4.1 15.6 1.0
C14 A:KPB301 4.1 13.9 1.0
H A:ALA146 4.3 13.4 1.0
O A:HOH552 4.3 19.4 1.0
HB2 A:ALA146 4.3 14.2 1.0
HH22 A:ARG144 4.4 26.0 1.0
H151 A:KPB301 4.4 18.7 1.0
HA A:ILE145 4.4 14.2 1.0
HB3 A:SER237 4.4 16.9 0.6
H191 A:KPB301 4.4 16.5 1.0
O A:HOH420 4.5 33.5 1.0
NH1 A:ARG144 4.5 20.5 1.0
N A:ALA146 4.5 11.2 1.0
OG A:SER237 4.6 13.9 0.4
O A:HOH539 4.6 30.7 1.0
C A:GLY238 4.6 11.7 1.0
HA A:SER237 4.6 15.0 0.4
CB A:ALA146 4.6 11.9 1.0
HG2 A:ARG144 4.7 16.7 1.0
HA A:SER237 4.7 15.1 0.6
HH11 A:ARG144 4.8 24.7 1.0
O A:HOH621 4.8 29.8 1.0
O A:ARG144 4.8 12.3 1.0
C A:ILE145 4.9 10.5 1.0
HB2 A:ARG144 4.9 16.3 1.0
HH12 A:ARG144 4.9 24.7 1.0
CA A:ILE145 5.0 11.8 1.0

Fluorine binding site 4 out of 4 in 6rzj

Go back to Fluorine Binding Sites List in 6rzj
Fluorine binding site 4 out of 4 in the Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Galectin-3C in Complex with Trifluoroaryltriazole Monothiogalactoside Derivative:2(Fluorine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.7
occ:1.00
F4 A:KPB301 0.0 17.7 1.0
C4 A:KPB301 1.4 16.8 1.0
C5 A:KPB301 2.3 15.6 1.0
C1 A:KPB301 2.4 17.6 1.0
H51 A:KPB301 2.5 18.7 1.0
H11 A:KPB301 2.6 21.1 1.0
HD21 A:ASN174 2.8 16.2 1.0
HG3 A:GLU184 2.8 16.4 1.0
O A:HOH441 3.0 30.7 1.0
HB3 A:TRP181 3.0 16.7 1.0
HD22 A:ASN174 3.1 16.2 1.0
O A:GLY182 3.1 14.3 1.0
ND2 A:ASN174 3.3 13.5 1.0
HB2 A:TRP181 3.5 16.7 1.0
O2 A:KPB301 3.5 13.5 1.0
CG A:GLU184 3.6 13.7 1.0
C2 A:KPB301 3.6 17.1 1.0
C6 A:KPB301 3.6 16.1 1.0
CB A:TRP181 3.7 13.9 1.0
H22 A:KPB301 3.7 16.2 1.0
OE2 A:GLU184 3.7 13.7 1.0
HG2 A:GLU184 3.8 16.4 1.0
CD A:GLU184 3.9 14.1 1.0
C3 A:KPB301 4.1 16.8 1.0
C A:GLY182 4.4 14.0 1.0
H21 A:KPB301 4.4 20.5 1.0
H A:GLU184 4.4 16.1 1.0
C A:TRP181 4.5 14.5 1.0
CG A:ASN174 4.6 12.8 1.0
O A:HOH520 4.6 23.7 1.0
CG A:TRP181 4.6 13.9 1.0
O A:TRP181 4.7 15.8 1.0
N A:GLU184 4.7 13.4 1.0
N A:GLY182 4.8 13.8 1.0
CA A:TRP181 4.8 13.8 1.0
C9 A:KPB301 4.8 12.7 1.0
H81 A:KPB301 4.8 15.5 1.0
CB A:GLU184 4.9 12.9 1.0
HA A:ARG183 4.9 18.7 1.0
OE1 A:GLU184 4.9 15.4 1.0
O1 A:KPB301 5.0 13.5 1.0
H A:GLY182 5.0 16.6 1.0

Reference:

M.L.Verteramo, F.Zetterberg, R.Kumar, J.Wallerstein, M.M.Ignjatovic, H.Leffler, U.Ryde, D.T.Logan, M.Akke, U.J.Nilsson. Thermodynamic Studies of Halogen-Bond Interactions in Galectin-3 To Be Published.
Page generated: Fri Aug 2 01:33:39 2024

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