Fluorine in PDB 3mhz: 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen

The structure of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen, PDB code: 3mhz was solved by S.Lovell, K.P.Battaile, D.S.Wimalasena, B.E.Janowiak, M.Miyagi, J.Sun, J.Hajduch, C.Pooput, K.L.Kirk, J.G.Bann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.368, 93.975, 119.115, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.2

The structure of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen (pdb code 3mhz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen, PDB code: 3mhz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F86 b:62.9 occ:1.00 F1 A:2HF86 0.0 62.9 1.0 CE1 A:2HF86 1.4 56.3 1.0 NE2 A:2HF86 2.4 55.3 1.0 ND1 A:2HF86 2.4 53.4 1.0 CD2 A:2HF86 3.5 50.5 1.0 CG A:2HF86 3.5 49.6 1.0 CD A:ARG122 3.6 56.7 1.0 CG A:ARG122 3.6 52.1 1.0 CB A:ARG122 4.5 47.0 1.0 CA A:ARG122 4.7 47.9 1.0 CB A:2HF86 4.9 45.0 1.0 NE A:ARG122 4.9 58.9 1.0

Fluorine binding site 2 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F253 b:26.2 occ:1.00 F1 A:2HF253 0.0 26.2 1.0 CE1 A:2HF253 1.4 23.7 1.0 ND1 A:2HF253 2.4 22.2 1.0 NE2 A:2HF253 2.4 24.7 1.0 CD1 A:LEU255 3.2 24.0 1.0 CG A:LEU255 3.2 22.8 1.0 CG A:2HF253 3.4 22.2 1.0 CD2 A:2HF253 3.4 23.1 1.0 O A:LYS220 3.7 24.2 1.0 CB A:LEU255 3.8 21.9 1.0 O A:HOH815 3.8 28.5 1.0 N A:LYS220 3.9 27.3 1.0 CD1 A:TYR219 4.1 26.6 1.0 CA A:TYR219 4.1 29.6 1.0 N A:LEU255 4.3 19.5 1.0 O A:LYS218 4.4 33.4 1.0 CD2 A:LEU255 4.5 20.5 1.0 C A:TYR219 4.5 28.6 1.0 CB A:TYR219 4.5 28.3 1.0 O A:HOH975 4.5 40.3 1.0 C A:LYS220 4.6 26.0 1.0 CD1 A:ILE529 4.6 20.1 1.0 CA A:LEU255 4.7 20.1 1.0 CD A:PRO254 4.7 21.6 1.0 CG A:TYR219 4.8 29.9 1.0 CB A:2HF253 4.8 21.0 1.0 CA A:LYS220 4.9 26.1 1.0 N A:PRO254 4.9 20.4 1.0 CE1 A:TYR219 5.0 31.2 1.0

Fluorine binding site 3 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F263 b:23.0 occ:1.00 F1 A:2HF263 0.0 23.0 1.0 CE1 A:2HF263 1.4 23.4 1.0 ND1 A:2HF263 2.3 22.3 1.0 NE2 A:2HF263 2.4 20.8 1.0 CG1 A:VAL367 3.3 23.8 1.0 CG2 A:THR369 3.3 23.1 1.0 CD2 A:2HF263 3.4 20.9 1.0 CG A:2HF263 3.4 21.6 1.0 CB A:VAL367 3.5 22.8 1.0 O A:HOH887 3.6 27.9 1.0 O A:HOH878 3.9 26.8 1.0 O A:HOH755 3.9 22.7 1.0 O A:HOH772 4.0 26.5 1.0 CG2 A:VAL367 4.0 21.4 1.0 CB A:ARG297 4.2 22.5 1.0 CB A:THR369 4.6 20.3 1.0 CD A:ARG297 4.7 25.8 1.0 O A:HOH923 4.7 33.5 1.0 OG1 A:THR369 4.8 20.4 1.0 CB A:2HF263 4.8 21.4 1.0 O A:HOH872 4.8 39.0 1.0 CG A:ARG297 4.9 24.8 1.0 CA A:VAL367 4.9 21.8 1.0 O A:VAL367 5.0 22.1 1.0 O A:HOH1131 5.0 45.4 1.0 N A:ARG297 5.0 22.1 1.0

Fluorine binding site 4 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F299 b:44.6 occ:1.00 F1 A:2HF299 0.0 44.6 1.0 CE1 A:2HF299 1.4 38.3 1.0 ND1 A:2HF299 2.4 34.3 1.0 NE2 A:2HF299 2.4 36.4 1.0 NH2 A:ARG490 3.0 30.4 1.0 O A:GLY323 3.1 56.3 1.0 CZ A:ARG490 3.4 28.9 1.0 CG A:2HF299 3.4 32.7 1.0 CD2 A:2HF299 3.5 34.9 1.0 C A:GLY323 3.5 57.6 1.0 N A:GLY323 3.6 59.2 1.0 CA A:GLY323 3.8 59.0 1.0 NH1 A:ARG490 3.8 29.0 1.0 CD1 A:ILE492 3.8 29.8 1.0 NE A:ARG490 4.1 25.6 1.0 O A:SER325 4.2 45.0 1.0 O A:HOH925 4.3 41.2 1.0 N A:PHE324 4.3 57.4 1.0 N A:SER325 4.4 52.1 1.0 O A:THR300 4.6 42.6 1.0 O A:HOH1067 4.6 39.0 1.0 C A:ALA322 4.8 61.1 1.0 CB A:2HF299 4.8 27.8 1.0 OD1 A:ASN588 4.9 28.2 1.0 CA A:PHE324 4.9 56.5 1.0 C A:PHE324 5.0 54.7 1.0

Fluorine binding site 5 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F336 b:33.0 occ:1.00 F1 A:2HF336 0.0 33.0 1.0 CE1 A:2HF336 1.4 30.1 1.0 ND1 A:2HF336 2.3 27.4 1.0 NE2 A:2HF336 2.3 30.4 1.0 CG A:2HF336 3.4 27.0 1.0 CB A:SER640 3.4 26.8 1.0 CD2 A:2HF336 3.4 29.1 1.0 CG2 A:THR706 3.6 26.9 1.0 O A:HOH839 3.7 29.6 1.0 O A:HOH1098 3.7 36.6 1.0 O A:HOH898 3.7 28.7 1.0 O A:HOH979 4.0 46.2 1.0 OG A:SER640 4.1 27.9 1.0 CA A:SER640 4.5 25.3 1.0 OD1 A:ASP335 4.6 31.2 1.0 O A:SER640 4.7 25.9 1.0 CB A:THR706 4.7 26.2 1.0 CB A:2HF336 4.8 26.1 1.0 OG1 A:THR706 4.8 25.1 1.0 N A:2HF336 4.8 24.2 1.0 CG2 A:ILE708 4.9 26.3 1.0

Fluorine binding site 6 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F597 b:32.1 occ:1.00 F1 A:2HF597 0.0 32.1 1.0 CE1 A:2HF597 1.4 30.4 1.0 ND1 A:2HF597 2.4 28.0 1.0 NE2 A:2HF597 2.4 28.7 1.0 CG A:2HF597 3.4 27.6 1.0 O A:HOH850 3.4 29.5 1.0 CD2 A:2HF597 3.5 29.0 1.0 O A:ALA607 3.6 24.7 1.0 C A:ALA607 3.6 25.3 1.0 CA A:ASP608 3.7 26.6 1.0 N A:ASP608 3.7 26.2 1.0 OE2 A:GLU704 3.9 31.4 1.0 O A:HOH1075 4.0 34.8 1.0 O A:HOH749 4.0 23.4 1.0 CB A:ASP608 4.4 28.5 1.0 CA A:ALA607 4.5 25.2 1.0 N A:ALA607 4.5 25.1 1.0 CB A:2HF597 4.8 24.9 1.0 C A:ASP608 4.8 24.5 1.0

Fluorine binding site 7 out of 7 in the 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of 1.7A Structure of 2-Fluorohistidine Labeled Protective Antigen within 5.0Å range: probe atom residue distance (Å) B Occ A:F616 b:25.7 occ:1.00 F1 A:2HF616 0.0 25.7 1.0 CE1 A:2HF616 1.4 25.2 1.0 NE2 A:2HF616 2.4 26.9 1.0 ND1 A:2HF616 2.4 25.8 1.0 CG2 A:ILE635 3.3 32.0 1.0 CG A:2HF616 3.4 24.7 1.0 CD2 A:2HF616 3.4 26.8 1.0 CG1 A:VAL612 3.4 23.3 1.0 CD1 A:LEU639 3.5 27.3 1.0 O A:VAL612 3.8 25.1 1.0 OH A:TYR642 4.2 25.4 1.0 CB A:ALA700 4.2 21.6 1.0 CD2 A:LEU639 4.4 24.5 1.0 CG A:LEU639 4.4 25.9 1.0 CB A:VAL612 4.5 22.7 1.0 CA A:VAL612 4.5 24.0 1.0 C A:VAL612 4.5 24.5 1.0 CB A:ALA615 4.6 28.5 1.0 CG2 A:ILE631 4.7 32.4 1.0 CG2 A:ILE726 4.8 25.9 1.0 CB A:2HF616 4.8 26.7 1.0 CB A:ILE635 4.9 32.0 1.0 CE1 A:TYR642 5.0 23.8 1.0 CZ A:TYR642 5.0 27.1 1.0

D.S.Wimalasena, B.E.Janowiak, S.Lovell, M.Miyagi, J.Sun, H.Zhou, J.Hajduch, C.Pooput, K.L.Kirk, K.P.Battaile, J.G.Bann. Evidence That Histidine Protonation of Receptor-Bound Anthrax Protective Antigen Is A Trigger For Pore Formation. Biochemistry V. 49 6973 2010.
ISSN: ISSN 0006-2960
PubMed: 20672855
DOI: 10.1021/BI100647Z