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

The structure of Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer, PDB code: 6rhm 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)	31.91 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.289, 58.019, 63.812, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 19

The binding sites of Fluorine atom in the Room Temperature Data of Galectin-3C in Complex with A Pair of Enantiomeric Ligands: S Enantiomer (pdb code 6rhm). 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: S Enantiomer, PDB code: 6rhm:
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: S 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: S Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:38.1 occ:0.85 F01 A:J1E301 0.0 38.1 0.8 C06 A:J1E301 1.3 26.5 0.8 C05 A:J1E301 2.4 26.7 0.8 C01 A:J1E301 2.4 22.5 0.8 HG3 A:ARG144 2.4 38.3 1.0 H02 A:J1E301 2.5 26.9 0.8 H05 A:J1E301 2.5 32.0 0.8 HD2 A:ARG144 2.7 55.1 1.0 HB2 A:ARG144 2.8 32.5 1.0 HB2 A:ALA146 2.8 24.5 1.0 CG A:ARG144 3.1 31.9 1.0 CD A:ARG144 3.2 46.0 1.0 HD21 A:ASN160 3.3 23.4 1.0 C A:ILE145 3.3 17.8 1.0 CB A:ARG144 3.4 27.2 1.0 HB3 A:ALA146 3.4 24.5 1.0 O A:ILE145 3.5 17.4 1.0 CB A:ALA146 3.5 20.4 1.0 HD22 A:ASN160 3.5 23.4 1.0 N A:ALA146 3.6 16.9 1.0 C04 A:J1E301 3.6 43.5 0.8 N A:ILE145 3.6 18.2 1.0 C02 A:J1E301 3.7 39.6 0.8 ND2 A:ASN160 3.7 19.5 1.0 NE A:ARG144 3.7 78.0 1.0 C A:ARG144 3.7 21.3 1.0 HE A:ARG144 3.8 93.5 1.0 HA A:ILE145 3.8 24.3 1.0 CA A:ILE145 3.8 20.3 1.0 H A:ALA146 3.8 20.3 1.0 HA3 A:GLY238 3.8 26.9 1.0 H A:ILE145 3.9 21.8 1.0 HG2 A:ARG144 3.9 38.3 1.0 HA2 A:GLY238 4.0 26.9 1.0 CA A:ALA146 4.1 16.3 1.0 C03 A:J1E301 4.1 40.6 0.8 O A:ARG144 4.1 20.7 1.0 HD3 A:ARG144 4.1 55.1 1.0 HB3 A:ARG144 4.1 32.5 1.0 CA A:ARG144 4.2 20.1 1.0 HB1 A:ALA146 4.3 24.5 1.0 H04 A:J1E301 4.4 52.1 0.8 CA A:GLY238 4.4 22.5 1.0 O A:HOH468 4.4 35.1 1.0 HA A:ALA146 4.5 19.6 1.0 CZ A:ARG144 4.5 77.5 1.0 OG A:SER237 4.5 31.1 1.0 O A:SER237 4.6 18.4 1.0 HG A:SER237 4.7 37.3 1.0 HA A:ARG144 4.7 24.1 1.0 HH11 A:ARG144 4.7 78.2 1.0 CG A:ASN160 4.8 18.3 1.0 N A:GLY238 4.8 21.8 1.0 C A:SER237 4.9 19.1 1.0 C07 A:J1E301 4.9 32.0 0.8 NH1 A:ARG144 4.9 65.2 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: S 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: S Enantiomer within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:59.2 occ:0.85 F02 A:J1E301 0.0 59.2 0.8 C22 A:J1E301 1.3 40.4 0.8 C23 A:J1E301 2.4 41.6 0.8 C21 A:J1E301 2.4 39.5 0.8 H22 A:J1E301 2.5 47.4 0.8 H23 A:J1E301 2.5 49.9 0.8 HD2 A:ARG186 3.6 33.2 1.0 C24 A:J1E301 3.6 45.4 0.8 C20 A:J1E301 3.7 42.2 0.8 O A:HOH460 4.1 35.3 1.0 C25 A:J1E301 4.1 39.9 0.8 HD3 A:ARG186 4.1 33.2 1.0 CD A:ARG186 4.2 27.7 1.0 NE A:ARG186 4.2 27.3 1.0 HH11 A:ARG186 4.3 39.4 1.0 H24 A:J1E301 4.4 54.5 0.8 CZ A:ARG186 4.4 24.1 1.0 NH1 A:ARG186 4.5 32.9 1.0 HE A:ARG186 4.6 32.7 1.0 HH12 A:ARG186 4.9 39.4 1.0 C18 A:J1E301 4.9 35.5 0.8 H21 A:J1E301 5.0 42.6 0.8

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