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

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

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 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 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

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