Fluorine in PDB 3q8f: Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)

The structure of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8), PDB code: 3q8f was solved by S.Lovell, K.P.Battaile, M.Rajapaksha, B.E.Janowiak, K.K.Andra, J.G.Bann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.40 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.292, 93.657, 115.565, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 26.7

The structure of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) (pdb code 3q8f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8), PDB code: 3q8f:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


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 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F86 b:84.5 occ:1.00 F1 A:2HF86 0.0 84.5 1.0 CE1 A:2HF86 1.4 84.3 1.0 ND1 A:2HF86 2.4 85.6 1.0 NE2 A:2HF86 2.4 81.5 1.0 NH1 A:ARG122 3.3 88.2 1.0 NH2 A:ARG122 3.4 89.3 1.0 CG A:2HF86 3.4 86.7 1.0 CD2 A:2HF86 3.5 81.9 1.0 CZ A:ARG122 3.8 84.8 1.0 CB A:ASN85 4.4 88.8 1.0 CB A:2HF86 4.9 79.6 1.0

Fluorine binding site 2 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


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 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F253 b:41.2 occ:1.00 F1 A:2HF253 0.0 41.2 1.0 CE1 A:2HF253 1.4 40.1 1.0 NE2 A:2HF253 2.4 39.3 1.0 ND1 A:2HF253 2.4 40.6 1.0 CG A:LEU255 3.2 38.9 1.0 CD1 A:LEU255 3.3 33.0 1.0 CD2 A:2HF253 3.4 41.0 1.0 CG A:2HF253 3.4 39.1 1.0 O A:HOH856 3.6 46.3 1.0 O A:LYS220 3.8 40.5 1.0 CB A:LEU255 3.9 35.3 1.0 N A:LYS220 3.9 43.1 1.0 CD1 A:TYR219 4.1 42.5 1.0 CA A:TYR219 4.2 45.8 1.0 N A:LEU255 4.3 31.9 1.0 O A:LYS218 4.4 53.1 1.0 CD2 A:LEU255 4.5 34.0 1.0 CD1 A:ILE529 4.6 33.3 1.0 C A:TYR219 4.6 43.4 1.0 CB A:TYR219 4.6 43.6 1.0 CD A:PRO254 4.7 36.7 1.0 CA A:LEU255 4.7 33.0 1.0 C A:LYS220 4.7 41.3 1.0 CG A:TYR219 4.8 46.4 1.0 CB A:2HF253 4.9 37.8 1.0 N A:PRO254 4.9 36.6 1.0 CA A:LYS220 4.9 45.9 1.0 CE1 A:TYR219 4.9 44.2 1.0

Fluorine binding site 3 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


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 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F263 b:33.0 occ:1.00 F1 A:2HF263 0.0 33.0 1.0 CE1 A:2HF263 1.4 34.7 1.0 NE2 A:2HF263 2.4 31.9 1.0 ND1 A:2HF263 2.4 32.6 1.0 CG1 A:VAL367 3.1 40.7 1.0 CB A:VAL367 3.4 31.2 1.0 CD2 A:2HF263 3.4 30.9 1.0 CG A:2HF263 3.5 33.4 1.0 CG2 A:THR369 3.5 34.8 1.0 O A:HOH787 3.7 33.8 1.0 O A:HOH752 3.9 35.9 1.0 CG2 A:VAL367 4.0 35.4 1.0 O A:HOH769 4.0 30.8 1.0 CB A:ARG297 4.2 33.0 1.0 O1 A:PG4739 4.3 50.5 1.0 OG1 A:THR369 4.7 32.9 1.0 CB A:THR369 4.7 33.2 1.0 CA A:VAL367 4.8 37.0 1.0 N A:ARG297 4.9 29.8 1.0 O A:VAL367 4.9 34.5 1.0 CB A:2HF263 4.9 28.1 1.0 CD A:ARG297 4.9 33.6 1.0 C A:VAL367 5.0 33.4 1.0

Fluorine binding site 4 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:57.6 occ:1.00 F1 A:2HF299 0.0 57.6 1.0 CE1 A:2HF299 1.4 52.0 1.0 ND1 A:2HF299 2.4 45.2 1.0 NE2 A:2HF299 2.4 51.6 1.0 O A:GLY323 3.0 55.0 1.0 C A:GLY323 3.2 58.4 1.0 N A:GLY323 3.3 65.0 1.0 NH2 A:ARG490 3.4 44.8 1.0 CA A:GLY323 3.4 59.2 1.0 CG A:2HF299 3.4 46.5 1.0 CD2 A:2HF299 3.5 44.7 1.0 CZ A:ARG490 3.8 43.7 1.0 O A:SER325 4.0 48.8 1.0 N A:PHE324 4.0 60.5 1.0 CD1 A:ILE492 4.1 39.0 1.0 NH1 A:ARG490 4.2 40.1 1.0 N A:SER325 4.2 54.9 1.0 NE A:ARG490 4.5 38.4 1.0 C A:ALA322 4.6 64.1 1.0 CA A:PHE324 4.6 59.0 1.0 C A:PHE324 4.8 64.4 1.0 C A:THR300 4.8 56.4 1.0 CB A:2HF299 4.8 40.8 1.0 N A:THR300 4.9 45.8 1.0 C A:SER325 4.9 54.0 1.0

Fluorine binding site 5 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F336 b:60.0 occ:1.00 F1 A:2HF336 0.0 60.0 1.0 CE1 A:2HF336 1.4 46.7 1.0 ND1 A:2HF336 2.4 47.0 1.0 NE2 A:2HF336 2.4 46.4 1.0 CB A:SER640 3.4 43.8 1.0 CG A:2HF336 3.5 44.8 1.0 CD2 A:2HF336 3.5 43.4 1.0 CG2 A:THR706 3.5 41.1 1.0 O A:SER640 4.1 44.1 1.0 OG A:SER640 4.1 52.1 1.0 C8 A:PG4738 4.2 50.7 1.0 CA A:SER640 4.3 43.3 1.0 O5 A:PG4738 4.4 53.8 1.0 C A:SER640 4.5 43.5 1.0 O A:HOH751 4.6 36.7 1.0 OG1 A:THR706 4.6 42.2 1.0 CB A:THR706 4.6 43.6 1.0 CB A:2HF336 4.9 41.4 1.0 OD1 A:ASP335 4.9 40.4 1.0 N A:2HF336 4.9 40.4 1.0

Fluorine binding site 6 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F597 b:50.1 occ:1.00 F1 A:2HF597 0.0 50.1 1.0 CE1 A:2HF597 1.4 48.2 1.0 ND1 A:2HF597 2.4 46.8 1.0 NE2 A:2HF597 2.4 46.0 1.0 O A:ALA607 3.4 36.6 1.0 O A:HOH823 3.4 37.2 1.0 CG A:2HF597 3.5 45.7 1.0 CD2 A:2HF597 3.5 45.4 1.0 CA A:ASP608 3.6 43.2 1.0 C A:ALA607 3.6 37.6 1.0 N A:ASP608 3.7 39.0 1.0 O A:HOH755 3.9 40.6 1.0 OE2 A:GLU704 4.0 46.3 1.0 CB A:ASP608 4.3 36.3 1.0 CA A:ALA607 4.5 38.3 1.0 N A:ALA607 4.6 37.9 1.0 C A:ASP608 4.8 37.3 1.0 CB A:2HF597 4.9 38.6 1.0

Fluorine binding site 7 out of 7 in the Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 2-Fluorohistine Labeled Protective Antigen (pH 5.8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F616 b:37.0 occ:1.00 F1 A:2HF616 0.0 37.0 1.0 CE1 A:2HF616 1.4 38.1 1.0 ND1 A:2HF616 2.4 36.7 1.0 NE2 A:2HF616 2.4 36.5 1.0 CD1 A:LEU639 3.2 41.3 1.0 CG2 A:ILE635 3.4 42.3 1.0 CG A:2HF616 3.5 35.4 1.0 CD2 A:2HF616 3.5 36.8 1.0 CG1 A:VAL612 3.6 27.6 1.0 O A:VAL612 3.7 34.0 1.0 OH A:TYR642 4.0 35.4 1.0 CD2 A:LEU639 4.1 34.5 1.0 CG A:LEU639 4.1 40.7 1.0 CB A:ALA700 4.3 31.1 1.0 C A:VAL612 4.4 38.8 1.0 CA A:VAL612 4.5 36.0 1.0 CB A:VAL612 4.5 32.5 1.0 CG2 A:ILE631 4.6 43.1 1.0 CB A:ALA615 4.8 42.7 1.0 CG2 A:ILE726 4.8 34.5 1.0 CB A:2HF616 4.9 41.1 1.0 CB A:ILE635 4.9 45.5 1.0 CG2 A:VAL612 4.9 32.6 1.0 CZ A:TYR642 4.9 39.2 1.0 CE1 A:TYR642 4.9 36.2 1.0 CD1 A:ILE631 4.9 42.3 1.0

M.Rajapaksha, S.Lovell, B.E.Janowiak, K.K.Andra, K.P.Battaile, J.G.Bann. pH Effects on Binding Between the Anthrax Protective Antigen and the Host Cellular Receptor CMG2. Protein Sci. V. 21 1467 2012.
ISSN: ISSN 0961-8368
PubMed: 22855243
DOI: 10.1002/PRO.2136