Chlorine in PDB 9bif: Fab B11-Ospca Complex

The structure of Fab B11-Ospca Complex, PDB code: 9bif was solved by M.J.Rudolph, N.Mantis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.62 / 3.09
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	96.737, 97.294, 168.343, 97.6, 90.27, 106.21
R / Rfree (%)	24 / 29.5

The structure of Fab B11-Ospca Complex also contains other interesting chemical elements:

Praseodymium

(Pr)

8 atoms

The binding sites of Chlorine atom in the Fab B11-Ospca Complex (pdb code 9bif). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Fab B11-Ospca Complex, PDB code: 9bif:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:38.5 occ:1.00 NZ A:LYS185 3.0 53.8 1.0 O C:MET53 3.5 56.6 1.0 CE A:LYS185 3.6 78.6 1.0 CD1 C:TYR54 3.7 44.3 1.0 CE2 C:TRP36 3.7 65.3 1.0 CD2 C:TRP36 3.7 63.8 1.0 CB D:PRO95 3.8 58.1 1.0 NE1 C:TRP36 3.9 100.0 1.0 CG C:TRP36 4.0 62.2 1.0 CD1 C:TRP36 4.1 91.6 1.0 CZ2 C:TRP36 4.1 89.2 1.0 CE3 C:TRP36 4.1 69.3 1.0 CE1 C:TYR54 4.2 44.4 1.0 CH2 C:TRP36 4.5 67.8 1.0 CA D:PRO95 4.5 56.3 1.0 CZ3 C:TRP36 4.5 66.3 1.0 CG C:TYR54 4.6 45.1 1.0 C C:MET53 4.7 54.6 1.0 CG D:PRO95 4.8 58.6 1.0 CD A:LYS185 4.8 83.4 1.0 CB C:TYR54 4.8 52.4 1.0 CB C:TRP36 4.8 60.5 1.0 CD1 D:TRP94 4.9 107.8 1.0 CA C:TYR54 5.0 45.3 1.0 N D:PRO95 5.0 64.1 1.0

Chlorine binding site 2 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ O:Cl301 b:37.7 occ:1.00 NZ M:LYS185 2.8 64.3 1.0 CD1 O:TYR54 3.3 72.6 1.0 CE1 O:TYR54 3.4 60.1 1.0 CE2 O:TRP36 3.5 84.7 1.0 NE1 O:TRP36 3.7 78.1 1.0 CZ2 O:TRP36 3.8 72.0 1.0 CB P:PRO95 3.8 79.4 1.0 O O:MET53 3.9 64.3 1.0 CD2 O:TRP36 3.9 73.9 1.0 CD1 O:TRP36 4.1 57.1 1.0 CE M:LYS185 4.2 70.3 1.0 CG O:TRP36 4.3 57.1 1.0 CH2 O:TRP36 4.3 61.0 1.0 CE3 O:TRP36 4.5 64.6 1.0 CG P:PRO95 4.6 80.7 1.0 CG O:TYR54 4.7 59.5 1.0 CZ O:TYR54 4.7 61.8 1.0 CZ3 O:TRP36 4.7 60.4 1.0 CA P:PRO95 4.7 80.2 1.0 O O:LEU100 5.0 82.9 1.0

Chlorine binding site 3 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ S:Cl302 b:52.6 occ:1.00 O U:HOH304 2.3 33.1 1.0 NZ S:LYS185 2.5 44.6 1.0 CD1 U:TYR54 3.2 47.5 1.0 CG V:PRO95 3.3 73.6 1.0 O U:MET53 3.7 72.0 1.0 CE1 U:TYR54 3.8 49.7 1.0 CB V:PRO95 3.9 67.2 1.0 CE S:LYS185 3.9 66.3 1.0 CG U:TYR54 4.3 45.6 1.0 CE2 U:TRP36 4.4 51.7 1.0 CB U:TYR54 4.5 43.8 1.0 CD2 U:TRP36 4.5 63.0 1.0 CZ2 U:TRP36 4.5 51.6 1.0 CZ3 V:TRP94 4.6 67.9 1.0 CD V:PRO95 4.6 66.4 1.0 CE3 V:TRP94 4.6 72.0 1.0 CH2 U:TRP36 4.7 49.2 1.0 CE3 U:TRP36 4.7 65.2 1.0 CE2 U:TYR60 4.7 56.6 1.0 CA U:TYR54 4.7 43.1 1.0 CZ3 U:TRP36 4.8 52.8 1.0 C U:MET53 4.8 68.9 1.0 NE1 U:TRP36 4.8 54.0 1.0 CD S:LYS185 4.8 70.6 1.0

Chlorine binding site 4 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ T:Cl301 b:42.1 occ:1.00 OH W:TYR34 2.9 67.1 1.0 NZ T:LYS60 3.2 43.5 1.0 CD T:LYS188 3.6 49.1 1.0 CZ W:TYR34 3.8 90.9 1.0 CE T:LYS60 3.9 44.8 1.0 CG T:LYS188 3.9 53.8 1.0 CB T:SER184 4.0 30.4 1.0 CB T:LYS188 4.0 38.3 1.0 O T:SER184 4.1 48.8 1.0 CD T:LYS60 4.2 35.8 1.0 CE1 W:TYR34 4.4 87.3 1.0 C T:SER184 4.5 41.5 1.0 OG W:SER33 4.5 52.1 1.0 CE2 W:TYR34 4.7 86.8 1.0 CA T:SER184 4.8 30.5 1.0 OG T:SER184 4.8 39.1 1.0 CE T:LYS188 4.8 42.6 1.0 CD1 T:LEU56 4.9 52.0 1.0

Chlorine binding site 5 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ W:Cl301 b:49.0 occ:1.00 O W:HOH409 2.3 34.0 1.0 O W:HOH420 2.3 25.1 1.0 CD1 W:TYR54 3.1 38.3 1.0 CG X:PRO95 3.2 27.0 1.0 O W:MET53 3.5 42.9 1.0 CB W:TYR54 3.8 20.9 1.0 CD X:PRO95 3.8 28.7 1.0 CB X:PRO95 3.8 56.7 1.0 CG W:TYR54 3.9 40.7 1.0 CE1 W:TYR54 4.0 29.0 1.0 CE2 W:TYR60 4.1 52.3 1.0 C W:MET53 4.4 24.1 1.0 CA W:TYR54 4.4 26.5 1.0 CZ W:TYR60 4.5 42.5 1.0 OE1 T:GLU181 4.5 30.8 1.0 OH W:TYR60 4.6 40.7 1.0 CD2 W:TYR60 4.6 20.5 1.0 N W:TYR54 4.7 22.6 1.0 CE2 W:TRP36 4.8 39.7 1.0 CZ2 W:TRP36 4.9 41.4 1.0 N X:PRO95 4.9 33.7 1.0 CD2 W:TRP36 5.0 39.0 1.0

Chlorine binding site 6 out of 6 in the Fab B11-Ospca Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Fab B11-Ospca Complex within 5.0Å range: probe atom residue distance (Å) B Occ X:Cl302 b:36.6 occ:1.00 N X:PHE99 3.4 22.8 1.0 N W:TRP49 3.6 24.9 1.0 CA X:THR98 3.7 33.6 1.0 C X:THR98 4.0 23.8 1.0 CB W:TRP49 4.2 23.7 1.0 CD2 X:PHE99 4.2 19.4 1.0 CA W:GLU48 4.2 38.0 1.0 CB X:PHE99 4.3 20.5 1.0 CA X:PHE99 4.3 21.9 1.0 O X:TYR97 4.4 49.7 1.0 CG W:GLU48 4.4 63.0 1.0 C W:GLU48 4.5 23.4 1.0 CE W:LYS62 4.5 48.9 1.0 CG2 X:THR98 4.5 53.5 1.0 CB X:THR98 4.5 26.4 1.0 CA W:TRP49 4.5 36.6 1.0 O X:PHE99 4.6 42.4 1.0 N X:THR98 4.6 24.7 1.0 CB W:GLU48 4.8 36.6 1.0 CG X:PHE99 4.8 19.6 1.0 O W:LEU47 4.8 20.9 1.0 C X:TYR97 4.8 31.2 1.0 C X:PHE99 4.9 22.8 1.0 O W:TRP49 4.9 19.2 1.0

M.J.Rudolph, Y.Chen, C.Vorauer, D.J.Vance, C.L.Piazza, G.G.Willsey, K.Mccarthy, B.Muriuki, L.A.Cavacini, M.Guttman, N.J.Mantis. Structure of A Human Monoclonal Antibody in Complex with Outer Surface Protein C of the Lyme Disease Spirochete, Borreliella Burgdorferi. J Immunol. V. 213 1234 2024.
ISSN: ESSN 1550-6606
PubMed: 39240158
DOI: 10.4049/JIMMUNOL.2400247