Fluorine in PDB 6rhl: Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer

Protein crystallography data

The structure of Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer, PDB code: 6rhl 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) 29.20 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 37.182, 58.403, 63.936, 90.00, 90.00, 90.00
R / Rfree (%) 13.6 / 17

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer (pdb code 6rhl). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer, PDB code: 6rhl:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6rhl

Go back to Fluorine Binding Sites List in 6rhl
Fluorine binding site 1 out of 2 in the Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:40.0
occ:1.00
F07 A:J0T301 0.0 40.0 1.0
C06 A:J0T301 1.3 38.9 1.0
C05 A:J0T301 2.3 41.1 1.0
C01 A:J0T301 2.3 36.6 1.0
HG3 A:ARG144 2.5 46.8 1.0
H10 A:J0T301 2.5 43.9 1.0
H2 A:J0T301 2.5 49.3 1.0
HB2 A:ALA146 2.7 24.6 1.0
HB2 A:ARG144 2.8 35.3 1.0
CG A:ARG144 3.2 39.0 1.0
HD2 A:ARG144 3.3 60.6 1.0
C A:ILE145 3.3 18.1 1.0
HB3 A:ALA146 3.3 24.6 1.0
HD21 A:ASN160 3.4 25.3 1.0
CB A:ALA146 3.4 20.5 1.0
CB A:ARG144 3.4 29.4 1.0
O A:ILE145 3.5 18.1 1.0
N A:ALA146 3.5 17.3 1.0
HD22 A:ASN160 3.5 25.3 1.0
C04 A:J0T301 3.6 42.1 1.0
C02 A:J0T301 3.6 39.4 1.0
CD A:ARG144 3.6 50.5 1.0
N A:ILE145 3.7 19.4 1.0
ND2 A:ASN160 3.7 21.1 1.0
H A:ALA146 3.7 20.7 1.0
HA A:ILE145 3.8 23.7 1.0
C A:ARG144 3.8 21.9 1.0
CA A:ILE145 3.9 19.8 1.0
H A:ILE145 3.9 23.3 1.0
HA3 A:GLY238 3.9 24.3 1.0
CA A:ALA146 4.0 17.8 1.0
HG2 A:ARG144 4.0 46.8 1.0
NE A:ARG144 4.0 61.7 1.0
C03 A:J0T301 4.0 41.3 1.0
HA2 A:GLY238 4.1 24.3 1.0
HE A:ARG144 4.2 74.0 1.0
HB3 A:ARG144 4.2 35.3 1.0
HB1 A:ALA146 4.2 24.6 1.0
CA A:ARG144 4.3 22.3 1.0
O A:ARG144 4.3 23.5 1.0
H11 A:J0T301 4.3 50.5 1.0
HA A:ALA146 4.3 21.4 1.0
OG A:SER237 4.4 35.5 1.0
CA A:GLY238 4.4 20.2 1.0
O A:HOH485 4.5 48.0 1.0
HG A:SER237 4.5 42.6 1.0
HD3 A:ARG144 4.6 60.6 1.0
O A:SER237 4.6 19.9 1.0
CZ A:ARG144 4.7 69.6 1.0
HA A:ARG144 4.8 26.8 1.0
CG A:ASN160 4.8 19.0 1.0
HH11 A:ARG144 4.8 86.4 1.0
C08 A:J0T301 4.8 37.7 1.0
C A:SER237 4.8 19.4 1.0
N A:GLY238 4.9 20.4 1.0
H1 A:J0T301 5.0 49.5 1.0

Fluorine binding site 2 out of 2 in 6rhl

Go back to Fluorine Binding Sites List in 6rhl
Fluorine binding site 2 out of 2 in the Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: R Enantiomer within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:63.6
occ:1.00
F39 A:J0T301 0.0 63.6 1.0
C35 A:J0T301 1.3 62.2 1.0
C36 A:J0T301 2.3 61.8 1.0
C34 A:J0T301 2.4 60.4 1.0
H20 A:J0T301 2.5 72.5 1.0
H21 A:J0T301 2.5 74.1 1.0
C37 A:J0T301 3.6 60.0 1.0
C33 A:J0T301 3.6 58.2 1.0
C38 A:J0T301 4.1 59.1 1.0
H9 A:J0T301 4.3 72.0 1.0
C30 A:J0T301 4.9 54.8 1.0

Reference:

O.Caldararu, R.Kumar, E.Oksanen, D.T.Logan, U.Ryde. Are Crystallographic B-Factors Suitable For Calculating Protein Conformational Entropy? Phys Chem Chem Phys V. 21 18149 2019.
ISSN: ESSN 1463-9084
PubMed: 31389436
DOI: 10.1039/C9CP02504A
Page generated: Sun Dec 13 13:09:42 2020

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