Bromine in PDB 2xhy: Crystal Structure of E.Coli Bgla

All present enzymatic activity of Crystal Structure of E.Coli Bgla:
3.2.1.86;

The structure of Crystal Structure of E.Coli Bgla, PDB code: 2xhy was solved by M.Totir, C.Zubieta, N.Echols, A.P.May, C.L.Gee, M.Nanao, T.Alber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	22.94 / 2.30
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	73.674, 79.424, 98.604, 99.96, 107.21, 102.83
R / Rfree (%)	17.1 / 23.6

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of E.Coli Bgla (pdb code 2xhy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 19 binding sites of Bromine where determined in the Crystal Structure of E.Coli Bgla, PDB code: 2xhy:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 19 in the Crystal Structure of E.Coli Bgla


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 E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1480 b:81.9 occ:1.00 N A:LYS53 3.4 29.2 1.0 CG A:LYS53 3.8 32.0 1.0 CA A:THR52 3.8 23.5 1.0 CB A:THR52 3.9 22.7 1.0 CB A:LYS53 4.0 33.3 1.0 C A:THR52 4.1 24.5 1.0 CD A:LYS53 4.1 46.3 1.0 CD1 A:LEU56 4.2 23.1 1.0 CA A:LYS53 4.3 27.7 1.0 CG2 A:THR52 4.3 23.2 1.0 NZ A:LYS53 4.4 61.9 1.0 O A:HOH2057 4.5 37.9 1.0 CE A:LYS53 4.9 58.9 1.0

Bromine binding site 2 out of 19 in the Crystal Structure of E.Coli Bgla


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 E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1482 b:80.0 occ:1.00 ND1 A:HIS450 3.4 20.3 1.0 CB A:SER439 3.6 16.0 1.0 CB A:HIS450 3.6 17.3 1.0 CA A:SER439 3.8 23.3 1.0 N A:ASP451 3.8 17.2 1.0 CA A:HIS450 3.9 20.8 1.0 CG A:HIS450 3.9 22.5 1.0 NH2 A:ARG441 4.0 22.0 1.0 N A:SER439 4.2 21.4 1.0 CG A:ASP451 4.4 24.2 1.0 OD2 A:ASP451 4.4 21.7 1.0 C A:HIS450 4.4 18.8 1.0 CE1 A:HIS450 4.5 22.6 1.0 OD1 A:ASP451 4.6 23.7 1.0 O A:HOH2340 4.6 20.1 1.0 O A:HOH2332 4.7 19.4 1.0 O A:LYS449 4.7 22.2 1.0 CB A:ASP451 4.7 19.6 1.0 OG A:SER439 4.7 18.7 1.0 C A:TYR438 4.9 22.6 1.0 CA A:ASP451 4.9 14.9 1.0 CZ A:ARG441 4.9 25.1 1.0

Bromine binding site 3 out of 19 in the Crystal Structure of E.Coli Bgla


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 E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1483 b:94.4 occ:1.00 N A:GLY299 3.2 36.8 1.0 CA A:GLY299 3.5 31.1 1.0 N A:LEU301 3.7 26.0 1.0 C A:GLY299 3.7 32.1 1.0 N A:ASP300 3.8 34.9 1.0 CB A:LEU301 3.9 23.3 1.0 N A:ASP302 4.0 28.3 1.0 CA A:LEU301 4.2 25.9 1.0 O A:GLY299 4.3 31.9 1.0 C A:ASP298 4.4 43.6 1.0 CG A:ASP302 4.4 38.7 1.0 OD2 A:ASP302 4.4 41.5 1.0 CG A:LEU301 4.5 26.1 1.0 OD1 A:ASP302 4.5 39.3 1.0 C A:LEU301 4.6 29.0 1.0 C A:ASP300 4.6 26.7 1.0 CA A:ASP298 4.7 50.9 1.0 CA A:ASP300 4.7 29.4 1.0 CB A:ASP302 4.8 34.2 1.0 CD1 A:LEU301 5.0 31.5 1.0

Bromine binding site 4 out of 19 in the Crystal Structure of E.Coli Bgla


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 E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1480 b:74.8 occ:1.00 O B:HOH2061 3.3 24.6 1.0 CG2 B:VAL55 3.9 21.4 1.0 CG B:PRO34 4.0 14.9 1.0 CB B:PRO34 4.1 13.6 1.0 CZ3 B:TRP27 4.2 19.8 1.0 CH2 B:TRP27 4.3 22.2 1.0 CB B:VAL55 4.3 21.6 1.0 CD B:PRO34 4.7 15.4 1.0 O B:HOH2060 4.8 27.6 1.0

Bromine binding site 5 out of 19 in the Crystal Structure of E.Coli Bgla


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 E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1481 b:73.1 occ:1.00 O B:HOH2228 3.2 25.1 1.0 NE B:ARG231 3.5 26.1 1.0 CA B:ALA228 3.8 14.8 1.0 CD B:ARG231 3.8 20.3 1.0 N B:ALA228 4.0 16.8 1.0 CB B:ARG231 4.3 19.3 1.0 C B:LYS227 4.3 19.7 1.0 O B:LYS227 4.3 15.0 1.0 CB B:ALA228 4.3 18.8 1.0 OE2 B:GLU162 4.3 31.6 1.0 CB B:LYS227 4.6 20.1 1.0 CG B:ARG231 4.7 18.0 1.0 CZ B:ARG231 4.7 27.0 1.0

Bromine binding site 6 out of 19 in the Crystal Structure of E.Coli Bgla


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1482 b:83.7 occ:1.00 N B:LYS53 3.3 24.4 1.0 CA B:THR52 3.8 21.9 1.0 CB B:THR52 3.8 21.9 1.0 CD1 B:LEU56 4.0 17.0 1.0 C B:THR52 4.0 23.3 1.0 CG2 B:THR52 4.1 17.6 1.0 CG B:LYS53 4.1 33.6 1.0 CB B:LYS53 4.2 26.7 1.0 CA B:LYS53 4.3 25.5 1.0 NZ B:LYS53 4.7 56.4 1.0 N B:GLU54 4.8 19.8 1.0 CG B:LEU56 4.8 15.6 1.0 CD B:LYS53 4.9 49.3 1.0 O B:HOH2056 4.9 22.2 1.0

Bromine binding site 7 out of 19 in the Crystal Structure of E.Coli Bgla


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1483 b:74.9 occ:1.00 N B:LEU191 3.2 26.4 1.0 CD B:PRO190 3.3 25.5 1.0 CB B:LEU191 3.5 22.8 1.0 N B:PRO190 3.8 23.2 1.0 CA B:LEU191 3.8 20.7 1.0 CG B:LEU191 3.9 24.3 1.0 O B:HOH2356 3.9 24.4 1.0 CB B:ALA189 4.0 17.9 1.0 CG B:PRO190 4.1 29.0 1.0 O B:HOH2015 4.1 18.5 1.0 C B:PRO190 4.2 27.8 1.0 N B:PHE192 4.2 18.3 1.0 CB B:PRO190 4.2 25.6 1.0 CD1 B:LEU191 4.3 22.5 1.0 CA B:PRO190 4.3 27.3 1.0 CE2 B:PHE192 4.4 17.2 1.0 CZ B:PHE192 4.4 22.6 1.0 C B:LEU191 4.5 20.7 1.0 CD2 B:PHE192 4.5 22.3 1.0 C B:ALA189 4.5 24.3 1.0 CE1 B:PHE192 4.5 27.5 1.0 CG B:PHE192 4.6 21.1 1.0 CD1 B:PHE192 4.6 23.1 1.0 CA B:ALA189 4.7 19.5 1.0

Bromine binding site 8 out of 19 in the Crystal Structure of E.Coli Bgla


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1486 b:73.8 occ:1.00 O B:HOH2281 3.0 25.2 1.0 N B:GLY299 3.3 18.0 1.0 CA B:GLY299 3.5 23.8 1.0 N B:LEU301 3.5 21.9 1.0 N B:ASP300 3.7 18.0 1.0 C B:GLY299 3.7 23.5 1.0 CB B:LEU301 3.7 17.4 1.0 CG B:LEU301 4.0 22.6 1.0 OD2 B:ASP302 4.1 32.0 1.0 CA B:LEU301 4.1 19.1 1.0 N B:ASP302 4.1 19.9 1.0 O B:GLY299 4.4 23.9 1.0 CG B:ASP302 4.4 29.2 1.0 C B:ASP300 4.4 21.9 1.0 C B:ASP298 4.5 23.6 1.0 CD1 B:LEU301 4.5 22.9 1.0 CA B:ASP300 4.6 22.2 1.0 C B:LEU301 4.6 20.9 1.0 OD1 B:ASP302 4.8 30.3 1.0 CA B:ASP298 4.9 28.2 1.0 O B:GLU297 5.0 25.4 1.0

Bromine binding site 9 out of 19 in the Crystal Structure of E.Coli Bgla


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1487 b:77.3 occ:1.00 O B:HOH2220 3.3 28.4 1.0 N B:GLU209 3.4 21.1 1.0 CA B:ASN206 3.5 26.2 1.0 CB B:ASN206 3.5 26.7 1.0 C B:ASN206 3.5 28.4 1.0 N B:GLU208 3.5 20.6 1.0 CE1 B:PHE292 3.7 21.2 1.0 N B:PRO207 3.8 26.1 1.0 O B:ASN206 3.9 23.7 1.0 CB B:GLU208 3.9 27.5 1.0 CB B:GLU209 4.0 22.9 1.0 CA B:GLU208 4.1 21.7 1.0 CD B:PRO207 4.2 25.3 1.0 C B:GLU208 4.2 19.7 1.0 CZ B:PHE292 4.2 22.3 1.0 C B:PRO207 4.3 22.1 1.0 NH2 B:ARG290 4.3 37.7 1.0 CG B:ASN206 4.3 47.2 1.0 CA B:GLU209 4.3 22.7 1.0 OD1 B:ASN206 4.5 47.5 1.0 CD1 B:PHE292 4.6 22.2 1.0 CA B:PRO207 4.6 23.0 1.0 OE1 B:GLU208 4.7 26.8 1.0 N B:ASN206 4.9 29.2 1.0 CG B:GLU208 4.9 24.2 1.0

Bromine binding site 10 out of 19 in the Crystal Structure of E.Coli Bgla


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of E.Coli Bgla within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1480 b:69.8 occ:1.00 ND1 C:HIS450 3.5 17.8 1.0 CB C:SER439 3.5 15.7 1.0 CB C:HIS450 3.6 17.5 1.0 N C:ASP451 3.7 20.1 1.0 CA C:HIS450 3.8 18.7 1.0 CA C:SER439 3.8 16.8 1.0 O C:HOH2206 3.9 26.9 1.0 NH2 C:ARG441 4.0 19.0 1.0 CG C:HIS450 4.0 21.9 1.0 N C:SER439 4.2 14.4 1.0 OD1 C:ASP451 4.3 17.0 1.0 CG C:ASP451 4.3 20.9 1.0 C C:HIS450 4.3 18.0 1.0 OD2 C:ASP451 4.6 24.7 1.0 CB C:ASP451 4.6 18.2 1.0 O C:HOH2443 4.7 20.8 1.0 CE1 C:HIS450 4.7 21.6 1.0 OG C:SER439 4.7 17.8 1.0 CA C:ASP451 4.8 19.9 1.0 O C:LYS449 4.9 16.7 1.0 O C:HOH2401 4.9 22.0 1.0 C C:TYR438 5.0 16.7 1.0 CZ C:ARG441 5.0 22.3 1.0

M.Totir, N.Echols, M.Nanao, C.L.Gee, A.Moskaleva, S.Gradia, A.T.Iavarone, J.M.Berger, A.P.May, C.Zubieta, T.Alber. Macro-to-Micro Structural Proteomics: Native Source Proteins For High-Throughput Crystallization. Plos One V. 7 32498 2012.
ISSN: ISSN 1932-6203
PubMed: 22393408
DOI: 10.1371/JOURNAL.PONE.0032498