Bromine in PDB 7t0h: Crystal Structure of S25-39 Fab Unliganded 2

The structure of Crystal Structure of S25-39 Fab Unliganded 2, PDB code: 7t0h was solved by M.S.G.Legg, R.J.Blackler, S.V.Evans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.593, 63.135, 61.885, 90, 99.36, 90
R / Rfree (%)	14.8 / 20

The binding sites of Bromine atom in the Crystal Structure of S25-39 Fab Unliganded 2 (pdb code 7t0h). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Crystal Structure of S25-39 Fab Unliganded 2, PDB code: 7t0h:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Crystal Structure of S25-39 Fab Unliganded 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of S25-39 Fab Unliganded 2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br301 b:21.9 occ:0.61 O H:LEU159 2.8 32.2 1.0 CA H:GLY157 3.6 19.0 0.5 N H:TRP154 3.6 19.9 1.0 CG2 H:VAL163 3.7 20.6 1.0 C H:LEU159 3.9 32.3 1.0 CA H:SER160 3.9 32.2 1.0 CA H:THR153 4.0 18.6 1.0 CB H:THR153 4.0 20.5 1.0 O H:GLY157 4.2 26.9 0.5 C H:GLY157 4.2 23.0 0.5 O H:TRP154 4.2 22.6 1.0 CB H:SER160 4.2 41.0 1.0 CB H:VAL163 4.3 19.9 1.0 CG1 H:VAL163 4.3 18.8 1.0 N H:SER160 4.3 39.3 1.0 C H:THR153 4.4 17.1 1.0 CB H:TRP154 4.4 19.6 1.0 N H:GLY157 4.4 16.4 0.5 CA H:TRP154 4.4 20.1 1.0 OG H:SER160 4.6 56.0 1.0 CG2 H:THR153 4.6 20.3 1.0 CD1 H:TRP154 4.6 17.9 1.0 O H:HOH449 4.6 24.3 1.0 C H:TRP154 4.8 19.7 1.0 O H:VAL152 4.8 16.8 1.0 CG H:TRP154 5.0 17.8 1.0

Bromine binding site 2 out of 5 in the Crystal Structure of S25-39 Fab Unliganded 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of S25-39 Fab Unliganded 2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br302 b:22.6 occ:0.54 O H:HOH621 2.6 26.6 1.0 O H:HOH484 2.7 14.7 1.0 N L:PHE98 3.1 10.3 1.0 N H:TRP47 3.2 9.1 1.0 CA L:THR97 3.6 10.9 1.0 CA H:GLU46 3.8 11.1 1.0 CG2 L:THR97 3.8 14.8 1.0 C L:THR97 3.8 9.9 1.0 C H:GLU46 3.9 10.0 1.0 CB H:TRP47 4.0 9.9 1.0 CD2 L:PHE98 4.0 12.0 1.0 CA L:PHE98 4.0 11.2 1.0 O L:PHE98 4.1 14.8 1.0 CB L:PHE98 4.1 11.2 1.0 O H:LEU45 4.1 12.8 1.0 CA H:TRP47 4.1 8.9 1.0 O H:HOH701 4.2 30.7 1.0 O L:HOH557 4.3 22.4 1.0 CB L:THR97 4.3 11.1 1.0 CG H:GLU46 4.3 12.7 1.0 O H:TRP47 4.5 11.1 1.0 O L:ARG96 4.5 11.7 1.0 O H:HOH470 4.5 18.2 1.0 O H:HOH464 4.5 25.5 1.0 CG L:PHE98 4.5 11.2 1.0 C L:PHE98 4.6 11.5 1.0 CB H:GLU46 4.6 12.3 1.0 N H:GLU46 4.7 11.4 1.0 N L:THR97 4.7 10.1 1.0 C H:TRP47 4.8 9.6 1.0 C H:LEU45 4.8 11.2 1.0 C L:ARG96 5.0 9.8 1.0

Bromine binding site 3 out of 5 in the Crystal Structure of S25-39 Fab Unliganded 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of S25-39 Fab Unliganded 2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Br303 b:19.5 occ:0.75 O H:HOH471 1.9 25.7 1.0 O H:HOH478 3.1 18.8 1.0 NE H:ARG100B 3.3 13.3 1.0 O H:HOH510 3.3 11.7 1.0 CB H:TYR100 3.5 18.7 1.0 CE2 H:TYR32 3.7 12.3 1.0 NH2 H:ARG94 3.7 13.2 1.0 NH2 H:ARG100B 3.8 20.2 1.0 CD2 H:TYR100 3.9 20.9 1.0 CG H:ARG100B 3.9 11.6 1.0 OD2 H:ASP97 4.0 25.6 1.0 CZ H:ARG100B 4.0 15.5 1.0 CG H:TYR100 4.1 18.8 1.0 CG H:ASP97 4.1 18.5 1.0 O H:ASP95 4.1 18.0 1.0 O H:TYR100 4.2 22.9 1.0 OD1 H:ASP97 4.2 17.0 1.0 CD H:ARG100B 4.3 11.7 1.0 CD2 H:TYR32 4.4 10.6 1.0 N H:ASP97 4.5 14.1 1.0 O H:ARG100B 4.5 11.4 1.0 C H:TYR100 4.5 20.9 1.0 CB H:ASP97 4.6 18.3 1.0 CZ H:ARG94 4.6 10.5 1.0 NE H:ARG94 4.6 10.6 1.0 CA H:TYR100 4.6 17.3 1.0 OH H:TYR32 4.8 15.6 1.0 CZ H:TYR32 4.8 12.2 1.0 N H:TYR100 4.9 19.1 1.0

Bromine binding site 4 out of 5 in the Crystal Structure of S25-39 Fab Unliganded 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of S25-39 Fab Unliganded 2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Br301 b:21.8 occ:0.61 O H:HOH601 2.9 25.7 1.0 O L:HOH502 3.2 22.2 1.0 N L:LEU94 3.4 12.3 1.0 NH1 L:ARG96 3.8 11.8 1.0 O H:HOH454 3.8 22.4 1.0 CA L:LEU94 4.1 12.5 1.0 CZ H:PHE50 4.1 13.4 1.0 CA L:ASN93 4.1 14.6 1.0 C L:ASN93 4.3 12.1 1.0 CE2 H:PHE50 4.3 13.0 1.0 CD2 L:LEU94 4.4 18.1 1.0 O H:HOH572 4.4 34.4 1.0 O L:TYR92 4.5 16.4 1.0 O L:LEU94 4.6 10.4 1.0 NH2 H:ARG52 4.7 18.2 1.0 O L:SER91 4.7 13.4 1.0 CZ L:ARG96 4.7 12.1 1.0 O H:HOH619 4.7 42.3 1.0 N L:ASN93 4.8 12.5 1.0 C L:TYR92 4.9 13.7 1.0 C L:LEU94 4.9 10.4 1.0

Bromine binding site 5 out of 5 in the Crystal Structure of S25-39 Fab Unliganded 2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of S25-39 Fab Unliganded 2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Br302 b:25.2 occ:0.53 OG1 L:THR202 2.9 20.6 1.0 O L:HOH508 3.3 33.0 1.0 N L:SER203 3.7 13.7 1.0 C L:THR202 3.8 18.7 1.0 O L:THR202 3.8 18.5 1.0 CB L:THR202 3.8 18.2 1.0 CB L:SER203 3.8 16.4 1.0 CA L:SER203 3.9 15.6 1.0 CA L:THR202 4.4 16.4 1.0 OG L:SER203 4.7 16.4 1.0

R.J.Blackler, S.Muller-Loennies, B.Pokorny-Lehrer, M.S.G.Legg, L.Brade, H.Brade, P.Kosma, S.V.Evans. Antigen Binding By Conformational Selection in Near-Germline Antibodies. J.Biol.Chem. V. 298 01901 2022.
ISSN: ESSN 1083-351X
PubMed: 35395245
DOI: 10.1016/J.JBC.2022.101901