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Fluorine in PDB 6rzg: Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative

Protein crystallography data

The structure of Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative, PDB code: 6rzg was solved by R.Kumar, K.Peterson, 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) 31.26 / 1.02
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.300, 57.988, 62.528, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 15.5

Other elements in 6rzg:

The structure of Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative (pdb code 6rzg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative, PDB code: 6rzg:

Fluorine binding site 1 out of 1 in 6rzg

Go back to Fluorine Binding Sites List in 6rzg
Fluorine binding site 1 out of 1 in the Galectin-3C in Complex with Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative


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 Meta-Fluoroaryltriazole Galactopyranosyl 1-Thio-D-Glucopyranoside Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:13.7
occ:1.00
F34 A:KOW301 0.0 13.7 1.0
C28 A:KOW301 1.4 13.1 1.0
C29 A:KOW301 2.4 14.4 1.0
C27 A:KOW301 2.4 12.0 1.0
H271 A:KOW301 2.5 14.4 1.0
HG3 A:ARG144 2.5 18.7 1.0
H291 A:KOW301 2.5 17.3 1.0
HB2 A:ALA146 2.8 14.1 1.0
HB2 A:ARG144 2.8 15.9 1.0
C A:ILE145 3.0 9.6 1.0
HD2 A:ARG144 3.1 22.3 1.0
CG A:ARG144 3.2 15.6 1.0
O A:ILE145 3.3 9.7 1.0
HD22 A:ASN160 3.3 13.4 1.0
N A:ILE145 3.3 10.6 1.0
N A:ALA146 3.3 9.9 1.0
HD21 A:ASN160 3.4 13.4 1.0
HA A:ILE145 3.4 12.5 1.0
CB A:ARG144 3.4 13.3 1.0
CA A:ILE145 3.5 10.4 1.0
CB A:ALA146 3.5 11.7 1.0
H A:ILE145 3.5 12.7 1.0
HB3 A:ALA146 3.5 14.1 1.0
CD A:ARG144 3.6 18.6 1.0
C A:ARG144 3.6 10.6 1.0
ND2 A:ASN160 3.6 11.2 1.0
C30 A:KOW301 3.6 16.4 1.0
H A:ALA146 3.6 11.8 1.0
C26 A:KOW301 3.6 13.7 1.0
HA3 A:GLY238 3.7 14.0 1.0
CA A:ALA146 4.0 10.0 1.0
O A:ARG144 4.0 11.8 1.0
NE A:ARG144 4.0 22.3 1.0
HG2 A:ARG144 4.1 18.7 1.0
C31 A:KOW301 4.1 15.7 1.0
CA A:ARG144 4.1 10.8 1.0
HB3 A:ARG144 4.2 15.9 1.0
HE A:ARG144 4.2 26.7 1.0
HA2 A:GLY238 4.3 14.0 1.0
HA A:ALA146 4.3 12.0 1.0
HB1 A:ALA146 4.3 14.1 1.0
H301 A:KOW301 4.3 19.7 1.0
CA A:GLY238 4.4 11.7 1.0
HB2 A:SER237 4.4 17.7 0.6
HD3 A:ARG144 4.5 22.3 1.0
O A:SER237 4.5 11.2 1.0
HA A:ARG144 4.6 13.0 1.0
OG A:SER237 4.6 12.7 0.4
CZ A:ARG144 4.7 25.6 1.0
HH21 A:ARG144 4.7 30.5 1.0
CG A:ASN160 4.7 10.6 1.0
C A:SER237 4.8 11.4 1.0
CL A:CL302 4.8 23.7 1.0
N A:GLY238 4.8 11.6 1.0
C25 A:KOW301 4.8 13.3 1.0
NH2 A:ARG144 4.9 25.4 1.0
HG A:SER237 5.0 15.2 0.4
CB A:ILE145 5.0 11.8 1.0

Reference:

J.Wallerstein, R.Kumar, M.M.Ignjatovic, O.Caldararu, K.Peterson, H.Leffler, U.J.Nilsson, D.T.Logan, U.Ryde, M.Akke. Effects of Variable Fluorine Interactions on Conformational Entropy and Solvation Entropy in Protein Ligand Binding To Be Published.
Page generated: Fri Aug 2 01:30:06 2024

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