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Fluorine in PDB 7xfa: Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor

Protein crystallography data

The structure of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor, PDB code: 7xfa was solved by J.Shukla, S.Raman, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.35 / 0.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.824, 58.187, 63.118, 90, 90, 90
R / Rfree (%) 19.1 / 20.5

Other elements in 7xfa:

The structure of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor (pdb code 7xfa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor, PDB code: 7xfa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 7xfa

Go back to Fluorine Binding Sites List in 7xfa
Fluorine binding site 1 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.3
occ:0.80
FBM A:D9J301 0.0 17.3 0.8
CBL A:D9J301 1.3 15.8 1.0
FBO A:D9J301 2.1 17.3 0.8
FBN A:D9J301 2.1 16.8 0.8
CBE A:D9J301 2.3 13.0 1.0
CBD A:D9J301 2.9 11.4 1.0
NBC A:D9J301 2.9 11.0 1.0
NBB A:D9J301 2.9 11.8 1.0
CBF A:D9J301 3.4 13.6 1.0
HBF A:D9J301 3.7 14.5 1.0
CAG A:D9J301 3.8 10.0 1.0
CBA A:D9J301 3.8 12.9 1.0
CBI A:D9J301 4.2 11.3 1.0
NAZ A:D9J301 4.3 11.0 1.0
HAD A:D9J301 4.3 9.4 1.0
HBK A:D9J301 4.4 14.5 1.0
CBG A:D9J301 4.6 12.3 1.0
CAD A:D9J301 4.6 9.3 1.0
CBK A:D9J301 4.7 14.6 1.0
CBH A:D9J301 4.9 11.9 1.0
HBI A:D9J301 5.0 11.8 1.0
OAY A:D9J301 5.0 11.4 1.0

Fluorine binding site 2 out of 5 in 7xfa

Go back to Fluorine Binding Sites List in 7xfa
Fluorine binding site 2 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:16.8
occ:0.80
FBN A:D9J301 0.0 16.8 0.8
CBL A:D9J301 1.4 15.8 1.0
FBM A:D9J301 2.1 17.3 0.8
FBO A:D9J301 2.2 17.3 0.8
HBF A:D9J301 2.3 14.5 1.0
CBE A:D9J301 2.3 13.0 1.0
CBF A:D9J301 2.7 13.6 1.0
O A:HOH612 3.3 42.9 1.0
CBD A:D9J301 3.7 11.4 1.0
CBG A:D9J301 4.1 12.3 1.0
NBC A:D9J301 4.3 11.0 1.0
O A:HOH424 4.4 30.2 1.0
HAD A:D9J301 4.5 9.4 1.0
O A:HOH540 4.6 18.6 1.0
HBG A:D9J301 4.7 11.9 1.0
CBI A:D9J301 4.8 11.3 1.0
NBB A:D9J301 4.8 11.8 1.0
CBH A:D9J301 4.9 11.9 1.0
CAG A:D9J301 5.0 10.0 1.0

Fluorine binding site 3 out of 5 in 7xfa

Go back to Fluorine Binding Sites List in 7xfa
Fluorine binding site 3 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:17.3
occ:0.80
FBO A:D9J301 0.0 17.3 0.8
CBL A:D9J301 1.3 15.8 1.0
FBM A:D9J301 2.1 17.3 0.8
FBN A:D9J301 2.2 16.8 0.8
CBE A:D9J301 2.3 13.0 1.0
HAD A:D9J301 2.8 9.4 1.0
CBD A:D9J301 2.9 11.4 1.0
NBC A:D9J301 3.0 11.0 1.0
O A:HOH424 3.0 30.2 1.0
CAG A:D9J301 3.2 10.0 1.0
OAY A:D9J301 3.3 11.4 1.0
CBF A:D9J301 3.4 13.6 1.0
CAD A:D9J301 3.4 9.3 1.0
HBF A:D9J301 3.6 14.5 1.0
NBB A:D9J301 3.7 11.8 1.0
NAZ A:D9J301 4.0 11.0 1.0
CAC A:D9J301 4.0 9.4 1.0
HAY A:D9J301 4.0 11.2 1.0
O A:HOH612 4.2 42.9 1.0
CBI A:D9J301 4.2 11.3 1.0
CBA A:D9J301 4.2 12.9 1.0
HAB A:D9J301 4.5 10.2 1.0
CBG A:D9J301 4.5 12.3 1.0
OAE A:D9J301 4.7 8.4 1.0
HAC A:D9J301 4.8 9.4 1.0
CD1 A:TRP181 4.8 10.7 1.0
CBH A:D9J301 4.9 11.9 1.0
CAB A:D9J301 4.9 8.8 1.0
HBI A:D9J301 5.0 11.8 1.0
HAF A:D9J301 5.0 8.4 1.0

Fluorine binding site 4 out of 5 in 7xfa

Go back to Fluorine Binding Sites List in 7xfa
Fluorine binding site 4 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:18.9
occ:1.00
FAV A:D9J301 0.0 18.9 1.0
CAR A:D9J301 1.4 15.2 1.0
CAS A:D9J301 2.4 14.1 1.0
CAQ A:D9J301 2.4 12.3 1.0
HAQ A:D9J301 2.6 12.1 1.0
CLA A:D9J301 2.8 18.0 0.7
O A:HOH505 3.3 17.7 1.0
O A:HOH620 3.4 32.9 1.0
NH1 A:ARG144 3.4 21.4 1.0
CAT A:D9J301 3.6 12.2 1.0
CAP A:D9J301 3.7 11.6 1.0
CZ A:ARG144 3.7 24.1 1.0
NH2 A:ARG144 3.9 17.3 1.0
CAU A:D9J301 4.1 11.0 1.0
OG A:SER237 4.4 7.2 0.5
NE A:ARG144 4.4 13.9 1.0
CB A:SER237 4.7 10.7 0.5
FAX A:D9J301 4.8 12.6 1.0
CB A:SER237 4.8 9.2 0.5
CAM A:D9J301 4.8 10.6 1.0

Fluorine binding site 5 out of 5 in 7xfa

Go back to Fluorine Binding Sites List in 7xfa
Fluorine binding site 5 out of 5 in the Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Galectin-3 Crd in Complex with Monosaccharide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:12.6
occ:1.00
FAX A:D9J301 0.0 12.6 1.0
CAT A:D9J301 1.4 12.2 1.0
CAU A:D9J301 2.4 11.0 1.0
CAS A:D9J301 2.4 14.1 1.0
HAU A:D9J301 2.6 10.5 1.0
CLA A:D9J301 3.1 18.0 0.7
C A:ILE145 3.3 6.8 1.0
CG A:ARG144 3.3 10.4 1.0
CB A:ALA146 3.4 8.5 1.0
N A:ALA146 3.5 6.9 1.0
CB A:ARG144 3.5 10.5 1.0
CD A:ARG144 3.5 11.9 1.0
O A:ILE145 3.5 6.9 1.0
N A:ILE145 3.6 7.1 1.0
CAR A:D9J301 3.6 15.2 1.0
CAP A:D9J301 3.7 11.6 1.0
CA A:ILE145 3.8 6.9 1.0
ND2 A:ASN160 3.8 8.6 1.0
C A:ARG144 3.8 8.3 1.0
NE A:ARG144 4.0 13.9 1.0
CA A:ALA146 4.0 6.7 1.0
CAQ A:D9J301 4.1 12.3 1.0
O A:ARG144 4.2 8.7 1.0
CA A:ARG144 4.3 8.0 1.0
CA A:GLY238 4.4 8.8 1.0
OG A:SER237 4.5 7.2 0.5
O A:SER237 4.5 8.0 1.0
CZ A:ARG144 4.6 24.1 1.0
FAV A:D9J301 4.8 18.9 1.0
C A:SER237 4.8 7.8 1.0
N A:GLY238 4.8 8.2 1.0
CAM A:D9J301 4.8 10.6 1.0
O A:HOH566 4.8 6.9 1.0
HAL A:D9J301 4.9 7.6 1.0
NH2 A:ARG144 4.9 17.3 1.0
CG A:ASN160 5.0 7.5 1.0

Reference:

C.Liu, P.R.Jalagam, J.Feng, W.Wang, T.Raja, M.R.Sura, R.K.V.L.P.Manepalli, B.R.Aliphedi, S.Medavarapu, S.K.Nair, V.Muthalagu, R.Natesan, A.Gupta, B.Beno, M.Panda, K.Ghosh, J.K.Shukla, H.Sale, P.Haldar, N.Kalidindi, D.Shah, D.Patel, A.Mathur, B.A.Ellsworth, D.Cheng, A.Regueiro-Ren. Identification of Monosaccharide Derivatives As Potent, Selective, and Orally Bioavailable Inhibitors of Human and Mouse Galectin-3. J.Med.Chem. V. 65 11084 2022.
ISSN: ISSN 0022-2623
PubMed: 35969688
DOI: 10.1021/ACS.JMEDCHEM.2C00517
Page generated: Wed Jul 16 01:53:12 2025

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