Fluorine in PDB 4fim: Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution

The structure of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution, PDB code: 4fim was solved by P.K.Shukla, L.Gautam, M.Sinha, P.Kaur, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.55 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.511, 49.817, 65.419, 90.00, 107.03, 90.00
R / Rfree (%)	16 / 21.1

The structure of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution also contains other interesting chemical elements:

Iron	(Fe)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution (pdb code 4fim). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution, PDB code: 4fim:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F711 b:36.5 occ:1.00 F3 A:CEL711 0.0 36.5 1.0 C4 A:CEL711 1.6 66.0 1.0 F1 A:CEL711 2.2 61.4 1.0 F2 A:CEL711 2.3 65.3 1.0 C1 A:CEL711 2.5 69.0 1.0 O A:LEU661 2.9 18.7 1.0 N1 A:CEL711 2.9 75.9 1.0 N A:TYR665 3.3 23.1 1.0 CA A:GLY662 3.4 22.5 1.0 CB A:TYR665 3.4 18.8 1.0 O A:GLY662 3.5 22.7 1.0 O A:HOH1035 3.5 43.7 1.0 C A:GLY662 3.5 24.9 1.0 C2 A:CEL711 3.7 75.9 1.0 C A:LEU661 3.8 22.4 1.0 CB A:GLU664 4.0 38.2 1.0 CA A:TYR665 4.0 19.1 1.0 N A:GLY662 4.0 18.1 1.0 N A:GLU664 4.1 29.0 1.0 N A:THR663 4.3 28.1 1.0 N2 A:CEL711 4.3 77.6 1.0 C A:GLU664 4.3 26.5 1.0 CA A:GLU664 4.4 31.1 1.0 C3 A:CEL711 4.6 76.2 1.0 CG A:TYR665 4.8 18.4 1.0 C A:THR663 4.9 28.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F711 b:65.3 occ:1.00 F2 A:CEL711 0.0 65.3 1.0 C4 A:CEL711 1.4 66.0 1.0 F1 A:CEL711 2.3 61.4 1.0 F3 A:CEL711 2.3 36.5 1.0 C1 A:CEL711 2.3 69.0 1.0 C2 A:CEL711 2.8 75.9 1.0 N1 A:CEL711 3.5 75.9 1.0 O A:VAL591 3.6 17.0 1.0 C3 A:CEL711 4.1 76.2 1.0 CB A:TYR665 4.2 18.8 1.0 O A:LEU661 4.4 18.7 1.0 N2 A:CEL711 4.5 77.6 1.0 N A:TYR665 4.5 23.1 1.0 O A:HOH1060 4.7 51.9 1.0 O A:HOH818 4.7 27.1 1.0 CB A:GLU664 4.7 38.2 1.0 C A:VAL591 4.8 16.4 1.0 CA A:TYR665 4.9 19.1 1.0 OE1 A:GLU664 4.9 68.4 1.0 O A:HOH1035 5.0 43.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:F711 b:61.4 occ:1.00 F1 A:CEL711 0.0 61.4 1.0 C4 A:CEL711 1.2 66.0 1.0 C1 A:CEL711 2.1 69.0 1.0 F3 A:CEL711 2.2 36.5 1.0 F2 A:CEL711 2.3 65.3 1.0 O A:LEU661 2.5 18.7 1.0 CB A:TYR665 2.8 18.8 1.0 N1 A:CEL711 2.9 75.9 1.0 C2 A:CEL711 3.2 75.9 1.0 CG A:TYR665 3.5 18.4 1.0 CD A:PRO593 3.6 14.5 1.0 C A:LEU661 3.8 22.4 1.0 CD2 A:TYR665 3.8 17.9 1.0 CA A:TYR665 4.1 19.1 1.0 CG A:PRO593 4.1 16.7 1.0 N2 A:CEL711 4.1 77.6 1.0 N A:TYR665 4.2 23.1 1.0 O A:VAL591 4.2 17.0 1.0 C3 A:CEL711 4.3 76.2 1.0 N A:PRO593 4.5 13.8 1.0 CD1 A:TYR665 4.6 17.8 1.0 O A:GLY662 4.6 22.7 1.0 N A:GLY662 4.6 18.1 1.0 CB A:PRO593 4.6 16.1 1.0 CA A:GLY662 4.7 22.5 1.0 CA A:LEU661 4.7 17.5 1.0 CE2 A:TYR665 5.0 16.2 1.0 C A:GLY662 5.0 24.9 1.0

P.K.Shukla, L.Gautam, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with Celecoxib Acid at 1.80 A Resolution To Be Published.