Chlorine in PDB 6qlp: Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3

Protein crystallography data

The structure of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3, PDB code: 6qlp 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) 42.26 / 1.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 35.782, 57.276, 62.610, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 17.1

Other elements in 6qlp:

The structure of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3 also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3 (pdb code 6qlp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3, PDB code: 6qlp:

Chlorine binding site 1 out of 1 in 6qlp

Go back to Chlorine Binding Sites List in 6qlp
Chlorine binding site 1 out of 1 in the Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Galectin-3C in Complex with Substituted Polyfluoroaryl Monothiogalactoside Derivative 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:29.9
occ:0.96
O A:HOH473 2.2 38.9 1.0
HD21 A:ASN160 2.8 15.8 1.0
O A:HOH524 3.0 43.8 1.0
H161 A:J3Q302 3.0 21.8 1.0
H261 A:J3Q302 3.2 20.6 1.0
HG2 A:ARG162 3.2 18.5 1.0
HD2 A:ARG144 3.4 29.6 1.0
HE A:ARG162 3.4 19.0 1.0
OD1 A:ASN160 3.4 14.8 1.0
HB2 A:ARG144 3.5 20.4 1.0
ND2 A:ASN160 3.6 13.2 1.0
NE A:ARG162 3.7 15.8 1.0
HB3 A:ARG144 3.7 20.4 1.0
C26 A:J3Q302 3.9 17.2 1.0
CG A:ASN160 3.9 13.3 1.0
C16 A:J3Q302 3.9 18.2 1.0
HH11 A:ARG144 4.0 41.7 1.0
CB A:ARG144 4.1 17.0 1.0
HD3 A:ARG162 4.1 19.1 1.0
CG A:ARG162 4.1 15.4 1.0
H291 A:J3Q302 4.1 26.3 1.0
CD A:ARG144 4.2 24.7 1.0
HH21 A:ARG162 4.2 20.3 1.0
CD A:ARG162 4.2 15.9 1.0
HD3 A:ARG144 4.2 29.6 1.0
HD22 A:ASN160 4.3 15.8 1.0
CZ A:ARG162 4.3 16.2 1.0
HG3 A:ARG162 4.5 18.5 1.0
NH2 A:ARG162 4.5 16.9 1.0
C24 A:J3Q302 4.6 18.9 1.0
C18 A:J3Q302 4.6 17.8 1.0
F25 A:J3Q302 4.6 19.7 1.0
C17 A:J3Q302 4.6 19.0 1.0
O13 A:J3Q302 4.6 16.2 1.0
CG A:ARG144 4.7 20.5 1.0
NH1 A:ARG144 4.8 34.7 1.0

Reference:

R.Kumar, M.M.Ignjatovic, K.Peterson, M.Olsson, H.Leffler, U.Ryde, U.J.Nilsson, D.T.Logan. Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight Into Solvation Effects and Multipolar Interactions. Chemmedchem V. 14 1528 2019.
ISSN: ESSN 1860-7187
PubMed: 31246331
DOI: 10.1002/CMDC.201900293
Page generated: Sat Dec 12 13:33:56 2020

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