Sodium in PDB 8ux6: Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67

The structure of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67, PDB code: 8ux6 was solved by A.U.Singer, A.Gopalsamy, F.A.Fellouse, S.Miersch, S.S.Sidhu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.52 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.01, 75.56, 90.591, 69.26, 77.6, 76.08
R / Rfree (%)	20.4 / 25.1

The structure of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Sodium atom in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 (pdb code 8ux6). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 6 binding sites of Sodium where determined in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67, PDB code: 8ux6:
Jump to Sodium binding site number: 1; 2; 3; 4; 5; 6;

Sodium binding site 1 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ C:Na304 b:58.7 occ:1.00 O C:HOH446 2.5 48.8 1.0 OG C:SER179 2.6 48.0 1.0 OD1 C:ASN178 3.0 62.3 1.0 CB C:SER179 3.6 45.8 1.0 O C:GLN175 3.7 62.9 1.0 C C:GLN175 3.8 60.7 1.0 CD1 C:TRP168 3.9 40.6 1.0 N C:SER176 4.0 62.6 1.0 CB C:GLN175 4.0 55.9 1.0 CA C:SER176 4.0 69.0 1.0 N C:SER179 4.0 51.0 1.0 CB C:TRP168 4.2 37.0 1.0 CG C:ASN178 4.2 65.1 1.0 N C:ASN178 4.3 68.8 1.0 N C:GLY177 4.3 78.2 1.0 CG C:TRP168 4.4 40.2 1.0 C C:SER176 4.4 74.7 1.0 CA C:SER179 4.4 49.7 1.0 CA C:GLN175 4.5 60.0 1.0 C C:ASN178 4.6 51.3 1.0 N C:TRP168 4.8 42.2 1.0 CA C:ASN178 4.9 66.0 1.0 CD1 C:LEU199 4.9 45.7 1.0

Sodium binding site 2 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na304 b:23.7 occ:1.00 O A:HOH445 2.5 32.2 1.0 O B:HOH428 2.8 22.4 1.0 O A:ILE116 2.8 28.9 1.0 N B:TRP52 3.0 23.2 1.0 CB B:TRP52 3.6 21.8 1.0 CA B:GLU51 3.7 27.1 1.0 C A:ILE116 3.8 29.1 1.0 C B:GLU51 3.8 24.6 1.0 CA B:TRP52 3.8 18.9 1.0 CA A:THR117 4.0 28.0 1.0 CD1 A:PHE118 4.0 24.4 1.0 O A:HOH464 4.0 39.7 1.0 N A:PHE118 4.2 27.6 1.0 N A:THR117 4.2 25.4 1.0 O B:TRP52 4.3 18.8 1.0 CG B:GLU51 4.3 37.9 1.0 CB B:GLU51 4.5 26.0 1.0 O B:LEU50 4.5 25.1 1.0 C A:THR117 4.5 28.0 1.0 CE1 A:PHE118 4.5 22.4 1.0 C B:TRP52 4.6 20.0 1.0 N B:GLU51 4.8 24.6 1.0 CG B:TRP52 4.9 21.8 1.0 O B:GLU51 5.0 22.6 1.0

Sodium binding site 3 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ B:Na302 b:68.4 occ:1.00 OE2 B:GLU97 2.2 62.7 1.0 CD B:GLU97 3.2 49.2 1.0 OE1 B:GLU97 3.6 45.9 1.0 CG B:GLU97 4.6 45.9 1.0

Sodium binding site 4 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ D:Na305 b:44.8 occ:1.00 OH D:TYR113 2.5 32.5 1.0 O C:HOH474 2.7 33.5 1.0 O D:HOH524 2.8 44.3 1.0 OD1 F:ASP3 2.9 55.3 1.0 CZ D:TYR113 3.5 29.4 1.0 CE2 D:TYR113 3.6 29.6 1.0 CG F:ASP3 4.0 54.9 1.0 CB F:LEU2 4.3 32.3 1.0 O D:HOH494 4.3 50.5 1.0 CB C:ALA114 4.5 33.2 1.0 O F:HOH112 4.5 41.8 1.0 OD2 F:ASP3 4.5 63.8 1.0 CB D:SER66 4.6 30.9 1.0 OG D:SER66 4.7 30.8 1.0 CE1 D:TYR113 4.8 26.9 1.0 O F:LEU2 4.8 31.4 1.0 CD1 F:LEU2 4.8 32.4 1.0 C F:LEU2 4.9 37.6 1.0 CD2 D:TYR113 5.0 25.8 1.0 O F:HOH108 5.0 54.8 1.0 O C:HOH479 5.0 32.6 1.0

Sodium binding site 5 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 5 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ D:Na306 b:44.8 occ:1.00 OD2 D:ASP81 2.7 31.3 1.0 CG D:ASP81 3.5 29.9 1.0 NZ D:LYS84 3.6 22.9 1.0 OD1 D:ASP81 3.8 29.8 1.0 O D:HOH508 4.0 41.2 0.6 OG D:SER83 4.1 26.6 1.0 O D:HOH453 4.1 24.9 1.0 O1 D:PEG302 4.3 60.5 1.0 C2 D:PEG302 4.4 48.6 1.0 O D:HOH486 4.6 34.1 1.0 CB D:ASP81 4.8 20.5 1.0 C1 D:PEG302 5.0 48.9 1.0 CE D:LYS84 5.0 21.0 1.0 C3 D:PEG302 5.0 43.1 1.0

Sodium binding site 6 out of 6 in the Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 6 of Structure of FAB201 with A T. Parva Sporozoite Neutralizing B Cell Epitope of P67 within 5.0Å range: probe atom residue distance (Å) B Occ D:Na307 b:57.0 occ:1.00 O D:THR65 2.6 26.7 1.0 C4 D:PEG304 2.7 31.5 1.0 O D:HOH479 2.9 33.8 1.0 O4 D:PEG304 3.4 38.7 1.0 O D:HOH524 3.5 44.3 1.0 CA D:SER66 3.6 19.6 1.0 C D:THR65 3.6 27.3 1.0 O D:HOH494 3.7 50.5 1.0 O2 D:PEG304 3.8 47.3 1.0 C3 D:PEG304 3.8 35.3 1.0 CB D:SER66 3.9 30.9 1.0 N D:SER66 4.1 17.9 1.0 O D:HOH411 4.5 53.0 1.0 O D:HOH485 4.5 32.6 1.0 C D:SER66 4.8 25.0 1.0 OG1 D:THR65 4.9 22.1 1.0 N D:TYR67 4.9 17.9 1.0 CA D:THR65 4.9 22.2 1.0

S.Miersch, A.U.Singer, C.Chen, A.Gopalsamy, L.Da Costa, A.Lacasta, H.Chege, N.Chege, F.Sicheri, V.Nene, S.S.Sidhu. Molecular Characterization of A Novel Conformational Sporozoite Neutralizing B Cell Epitope in P67 of Theileria Parva To Be Published.