Bromine in PDB 2jkl: Drae Adhesin in Complex with Bromamphenicol

The structure of Drae Adhesin in Complex with Bromamphenicol, PDB code: 2jkl was solved by D.M.Pettigrew, P.Roversi, S.G.Davies, A.J.Russell, S.M.Lea, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.90
Space group	P 3
Cell size a, b, c (Å), α, β, γ (°)	119.600, 119.600, 57.800, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 19.8

The structure of Drae Adhesin in Complex with Bromamphenicol also contains other interesting chemical elements:

Chlorine

(Cl)

12 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Bromine atom in the Drae Adhesin in Complex with Bromamphenicol (pdb code 2jkl). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 16 binding sites of Bromine where determined in the Drae Adhesin in Complex with Bromamphenicol, PDB code: 2jkl:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1143 b:29.8 occ:0.21 BR1 A:BRX1143 0.0 29.8 0.2 CL2 A:CLM1144 0.4 36.5 0.6 C1 A:CLM1144 1.9 37.3 0.6 C1 A:BRX1143 2.0 29.6 0.2 C2 A:BRX1143 3.0 31.7 0.2 CL1 A:CLM1144 3.0 35.7 0.6 C2 A:CLM1144 3.1 38.2 0.6 BR2 A:BRX1143 3.2 27.7 0.2 N2 A:CLM1144 3.5 39.8 0.6 CA A:GLY113 3.5 10.5 1.0 O2 A:BRX1143 3.5 31.8 0.2 OH A:TYR115 3.6 19.7 1.0 N2 A:BRX1143 3.7 33.6 0.2 CG2 A:THR88 3.8 16.9 1.0 CB A:PRO43 3.9 16.1 1.0 O2 A:CLM1144 4.0 38.1 0.6 CA A:PRO43 4.0 14.3 1.0 CG2 A:ILE111 4.1 14.4 1.0 N A:GLY113 4.2 11.3 1.0 CZ A:TYR115 4.3 20.2 1.0 N A:PRO43 4.5 15.1 1.0 C11 A:BRX1143 4.6 37.1 0.2 O A:ILE112 4.7 15.6 1.0 C A:ILE112 4.7 15.3 1.0 C A:GLY113 4.7 12.9 1.0 C7 A:CLM1144 4.8 40.8 0.6 O A:GLY42 4.8 19.4 1.0 C A:GLY42 4.8 19.3 1.0 C3 A:CLM1144 4.8 41.3 0.6 O A:HOH2121 4.8 24.6 1.0 CG A:PRO43 4.9 21.0 1.0 CD A:PRO43 4.9 16.7 1.0 CE1 A:TYR115 4.9 15.6 1.0 C3 A:BRX1143 4.9 35.2 0.2 N A:ILE114 5.0 9.9 1.0 C10 A:BRX1143 5.0 37.4 0.2 C8 A:CLM1144 5.0 40.5 0.6 C6 A:BRX1143 5.0 36.8 0.2

Bromine binding site 2 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1143 b:27.7 occ:0.21 BR2 A:BRX1143 0.0 27.7 0.2 CL1 A:CLM1144 0.3 35.7 0.6 C1 A:BRX1143 2.0 29.6 0.2 C1 A:CLM1144 2.1 37.3 0.6 C2 A:CLM1144 2.9 38.2 0.6 O2 A:CLM1144 2.9 38.1 0.6 C2 A:BRX1143 2.9 31.7 0.2 O2 A:BRX1143 3.1 31.8 0.2 BR1 A:BRX1143 3.2 29.8 0.2 O A:ILE114 3.3 12.2 1.0 O A:GLY42 3.4 19.4 1.0 CL2 A:CLM1144 3.4 36.5 0.6 N A:GLY42 3.5 16.0 1.0 N A:ILE114 3.5 9.9 1.0 C A:GLY42 3.6 19.3 1.0 CB A:PRO40 3.6 16.0 1.0 CE1 A:TYR115 3.7 15.6 1.0 CZ A:TYR115 3.9 20.2 1.0 CA A:GLY113 3.9 10.5 1.0 N A:ILE41 3.9 13.2 1.0 CA A:GLY42 3.9 15.9 1.0 CA A:PRO40 3.9 13.9 1.0 N2 A:CLM1144 4.0 39.8 0.6 N2 A:BRX1143 4.0 33.6 0.2 C A:ILE114 4.0 12.8 1.0 CD1 A:TYR115 4.1 14.8 1.0 C A:GLY113 4.1 12.9 1.0 N A:PRO43 4.1 15.1 1.0 OH A:TYR115 4.2 19.7 1.0 C A:PRO40 4.3 16.9 1.0 CE2 A:TYR115 4.4 14.9 1.0 CA A:ILE114 4.4 9.5 1.0 C A:ILE41 4.5 19.0 1.0 CA A:PRO43 4.6 14.3 1.0 CG A:TYR115 4.6 13.2 1.0 CD2 A:TYR115 4.8 14.2 1.0 CD A:PRO43 4.8 16.7 1.0 CA A:ILE41 4.8 13.6 1.0 N A:TYR115 5.0 9.9 1.0

Bromine binding site 3 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1142 b:26.4 occ:1.00 BR1 B:BRX1142 0.0 26.4 1.0 C1 B:BRX1142 2.0 32.8 1.0 C2 B:BRX1142 2.8 32.2 1.0 O2 B:BRX1142 3.1 31.1 1.0 BR2 B:BRX1142 3.2 41.3 1.0 OE1 C:GLN55 3.3 17.4 1.0 CD C:GLN55 3.5 22.1 1.0 CG2 B:THR36 3.7 17.7 1.0 O C:ASN103 3.7 17.4 1.0 CG C:GLN55 3.9 15.6 1.0 NE2 B:GLN119 3.9 13.8 1.0 N2 B:BRX1142 4.0 30.8 1.0 NE2 C:GLN55 4.0 13.0 1.0 CG1 C:VAL105 4.0 16.1 1.0 CA C:ASP104 4.1 13.7 1.0 N C:VAL105 4.2 12.6 1.0 CD B:GLN119 4.4 26.5 1.0 C C:ASP104 4.5 15.9 1.0 OE1 B:GLN119 4.5 16.6 1.0 C C:ASN103 4.6 16.9 1.0 O B:GLY33 4.6 14.5 1.0 CG2 B:THR121 4.6 16.9 1.0 N C:ASP104 4.7 13.6 1.0 CB C:ASP104 4.9 16.5 1.0

Bromine binding site 4 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1142 b:41.3 occ:1.00 BR2 B:BRX1142 0.0 41.3 1.0 C1 B:BRX1142 2.0 32.8 1.0 C2 B:BRX1142 2.8 32.2 1.0 BR1 B:BRX1142 3.2 26.4 1.0 O2 B:BRX1142 3.4 31.1 1.0 N2 B:BRX1142 3.7 30.8 1.0 O B:GLY33 3.7 14.5 1.0 CG1 C:VAL105 4.0 16.1 1.0 CA B:GLY33 4.3 12.8 1.0 C B:GLY33 4.4 15.7 1.0 CG2 C:VAL105 4.7 16.0 1.0 C3 B:BRX1142 4.8 31.3 1.0 O B:HOH2125 4.9 52.5 1.0 C5 B:BRX1142 5.0 31.1 1.0 CB C:VAL105 5.0 16.2 1.0

Bromine binding site 5 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1143 b:29.7 occ:0.29 BR1 B:BRX1143 0.0 29.7 0.3 CL2 B:CLM1144 0.4 38.4 0.5 C1 B:CLM1144 1.9 37.2 0.5 C1 B:BRX1143 2.0 28.4 0.3 C2 B:BRX1143 3.0 30.3 0.3 C2 B:CLM1144 3.0 37.5 0.5 BR2 B:BRX1143 3.2 25.7 0.3 CL1 B:CLM1144 3.3 36.2 0.5 N2 B:CLM1144 3.3 37.7 0.5 O2 B:BRX1143 3.6 30.5 0.3 OH B:TYR115 3.7 17.7 1.0 N2 B:BRX1143 3.7 31.8 0.3 CA B:GLY113 3.7 8.5 1.0 CG2 B:THR88 3.8 14.8 1.0 CB B:PRO43 3.8 14.1 1.0 O2 B:CLM1144 3.9 37.5 0.5 CG2 B:ILE111 4.1 12.3 1.0 CA B:PRO43 4.2 12.1 1.0 C11 B:BRX1143 4.3 35.1 0.3 N B:GLY113 4.4 9.2 1.0 CZ B:TYR115 4.5 18.1 1.0 C7 B:CLM1144 4.5 36.8 0.5 N B:PRO43 4.6 13.1 1.0 C10 B:BRX1143 4.6 35.5 0.3 C8 B:CLM1144 4.7 36.8 0.5 C3 B:CLM1144 4.7 38.1 0.5 C6 B:BRX1143 4.7 34.9 0.3 C6 B:CLM1144 4.7 37.1 0.5 CG B:PRO43 4.8 19.1 1.0 C3 B:BRX1143 4.8 33.3 0.3 O B:ILE112 4.8 12.5 1.0 C B:ILE112 4.9 13.0 1.0 C5 B:BRX1143 4.9 34.2 0.3 O B:HOH2119 4.9 23.1 1.0 CD B:PRO43 4.9 14.6 1.0 C B:GLY113 5.0 10.8 1.0 C B:GLY42 5.0 17.7 1.0

Bromine binding site 6 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1143 b:25.7 occ:0.29 BR2 B:BRX1143 0.0 25.7 0.3 CL1 B:CLM1144 0.1 36.2 0.5 C1 B:BRX1143 2.0 28.4 0.3 C1 B:CLM1144 2.0 37.2 0.5 C2 B:CLM1144 2.9 37.5 0.5 C2 B:BRX1143 2.9 30.3 0.3 O2 B:CLM1144 3.0 37.5 0.5 O2 B:BRX1143 3.1 30.5 0.3 CL2 B:CLM1144 3.2 38.4 0.5 BR1 B:BRX1143 3.2 29.7 0.3 O B:ILE114 3.3 11.8 1.0 O B:GLY42 3.4 17.8 1.0 N B:ILE114 3.5 7.7 1.0 C B:GLY42 3.5 17.7 1.0 N B:GLY42 3.6 13.9 1.0 CA B:GLY113 3.7 8.5 1.0 CE1 B:TYR115 3.8 13.6 1.0 CB B:PRO40 3.8 14.1 1.0 CZ B:TYR115 3.8 18.1 1.0 CA B:GLY42 3.9 14.0 1.0 N2 B:CLM1144 4.0 37.7 0.5 C B:GLY113 4.0 10.8 1.0 C B:ILE114 4.0 11.7 1.0 N B:ILE41 4.0 11.4 1.0 N2 B:BRX1143 4.1 31.8 0.3 N B:PRO43 4.1 13.1 1.0 OH B:TYR115 4.1 17.7 1.0 CA B:PRO40 4.1 12.1 1.0 CD1 B:TYR115 4.2 13.1 1.0 CE2 B:TYR115 4.3 12.7 1.0 CA B:ILE114 4.4 7.4 1.0 C B:PRO40 4.5 15.5 1.0 CA B:PRO43 4.5 12.1 1.0 C B:ILE41 4.6 17.2 1.0 CG B:TYR115 4.7 10.9 1.0 CD2 B:TYR115 4.7 11.6 1.0 CD B:PRO43 4.8 14.6 1.0 CA B:ILE41 4.9 11.5 1.0 N B:TYR115 5.0 7.9 1.0

Bromine binding site 7 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1142 b:34.8 occ:0.19 BR1 C:BRX1142 0.0 34.8 0.2 CL2 C:CLM1143 0.2 33.1 0.6 C1 C:BRX1142 2.0 33.2 0.2 C1 C:CLM1143 2.1 31.6 0.6 C2 C:BRX1142 3.0 34.0 0.2 C2 C:CLM1143 3.1 33.2 0.6 CL1 C:CLM1143 3.2 26.1 0.6 BR2 C:BRX1142 3.2 31.4 0.2 N2 C:CLM1143 3.4 36.0 0.6 CA C:GLY113 3.5 10.1 1.0 O2 C:BRX1142 3.5 34.0 0.2 CB C:PRO43 3.6 15.9 1.0 N2 C:BRX1142 3.7 34.9 0.2 OH C:TYR115 3.9 19.6 1.0 CA C:PRO43 3.9 14.2 1.0 CG2 C:THR88 3.9 16.3 1.0 CG2 C:ILE111 4.0 14.2 1.0 O2 C:CLM1143 4.0 33.1 0.6 N C:GLY113 4.1 11.0 1.0 N C:PRO43 4.3 14.9 1.0 O C:ILE112 4.5 15.6 1.0 C11 C:BRX1142 4.5 37.0 0.2 C C:ILE112 4.6 15.2 1.0 CZ C:TYR115 4.6 20.2 1.0 C7 C:CLM1143 4.6 39.5 0.6 CG C:PRO43 4.6 20.8 1.0 O C:GLY42 4.6 19.2 1.0 C C:GLY42 4.7 19.1 1.0 CD C:PRO43 4.7 16.4 1.0 C C:GLY113 4.8 12.7 1.0 C3 C:CLM1143 4.8 38.7 0.6 C10 C:BRX1142 4.8 37.1 0.2 C8 C:CLM1143 4.8 39.6 0.6 C6 C:BRX1142 4.9 36.7 0.2 C3 C:BRX1142 4.9 35.7 0.2 O C:HOH2131 4.9 20.8 1.0 C6 C:CLM1143 4.9 39.2 0.6 C5 C:BRX1142 5.0 36.4 0.2 N C:ILE114 5.0 9.9 1.0

Bromine binding site 8 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1142 b:31.4 occ:0.19 BR2 C:BRX1142 0.0 31.4 0.2 CL1 C:CLM1143 0.3 26.1 0.6 C1 C:BRX1142 2.0 33.2 0.2 C1 C:CLM1143 2.0 31.6 0.6 C2 C:CLM1143 2.9 33.2 0.6 C2 C:BRX1142 2.9 34.0 0.2 O2 C:CLM1143 3.0 33.1 0.6 O2 C:BRX1142 3.1 34.0 0.2 BR1 C:BRX1142 3.2 34.8 0.2 CL2 C:CLM1143 3.3 33.1 0.6 O C:ILE114 3.3 11.9 1.0 N C:ILE114 3.4 9.9 1.0 O C:GLY42 3.4 19.2 1.0 CE1 C:TYR115 3.5 15.7 1.0 CZ C:TYR115 3.6 20.2 1.0 CA C:GLY113 3.7 10.1 1.0 C C:GLY42 3.7 19.1 1.0 N C:GLY42 3.8 15.7 1.0 CB C:PRO40 3.8 15.9 1.0 OH C:TYR115 3.9 19.6 1.0 C C:GLY113 3.9 12.7 1.0 CD1 C:TYR115 4.0 14.8 1.0 C C:ILE114 4.0 12.5 1.0 N2 C:CLM1143 4.0 36.0 0.6 N2 C:BRX1142 4.0 34.9 0.2 CA C:PRO40 4.1 13.8 1.0 CA C:GLY42 4.1 15.8 1.0 N C:ILE41 4.1 13.1 1.0 CE2 C:TYR115 4.1 14.8 1.0 N C:PRO43 4.3 14.9 1.0 CA C:ILE114 4.3 9.2 1.0 CG C:TYR115 4.5 13.0 1.0 CD2 C:TYR115 4.5 14.1 1.0 C C:PRO40 4.5 16.9 1.0 CA C:PRO43 4.7 14.2 1.0 C C:ILE41 4.8 18.7 1.0 N C:TYR115 4.9 9.8 1.0

Bromine binding site 9 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1143 b:23.9 occ:1.00 BR1 D:BRX1143 0.0 23.9 1.0 C1 D:BRX1143 2.0 29.3 1.0 C2 D:BRX1143 2.9 27.1 1.0 O2 D:BRX1143 3.0 23.1 1.0 OE1 F:GLN55 3.2 16.4 1.0 BR2 D:BRX1143 3.3 38.7 1.0 CD F:GLN55 3.4 21.3 1.0 CG2 D:THR36 3.7 19.2 1.0 CG F:GLN55 3.8 15.0 1.0 CG1 F:VAL105 3.8 15.3 1.0 O F:HOH2069 3.8 24.9 1.0 N2 D:BRX1143 4.0 26.8 1.0 NE2 F:GLN55 4.0 12.0 1.0 NE2 D:GLN119 4.0 13.5 1.0 O F:ASN103 4.1 16.3 1.0 O D:GLY33 4.3 16.6 1.0 N F:VAL105 4.4 11.6 1.0 CG2 D:THR121 4.6 18.5 1.0 CA F:ASP104 4.6 14.6 1.0 CD D:GLN119 4.6 24.7 1.0 C F:ASP104 4.7 16.3 1.0 OE1 D:GLN119 4.7 18.4 1.0 C F:ASN103 4.9 16.0 1.0 CB F:VAL105 5.0 15.3 1.0

Bromine binding site 10 out of 16 in the Drae Adhesin in Complex with Bromamphenicol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Drae Adhesin in Complex with Bromamphenicol within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1143 b:38.7 occ:1.00 BR2 D:BRX1143 0.0 38.7 1.0 C1 D:BRX1143 2.0 29.3 1.0 C2 D:BRX1143 2.9 27.1 1.0 BR1 D:BRX1143 3.3 23.9 1.0 O2 D:BRX1143 3.5 23.1 1.0 N2 D:BRX1143 3.7 26.8 1.0 O D:GLY33 3.7 16.6 1.0 CG1 F:VAL105 3.7 15.3 1.0 CA D:GLY33 4.2 14.5 1.0 C D:GLY33 4.3 17.6 1.0 CG2 F:VAL105 4.6 15.1 1.0 O F:HOH2069 4.7 24.9 1.0 CB F:VAL105 4.8 15.3 1.0 C3 D:BRX1143 4.9 27.4 1.0 O5 D:BRX1143 4.9 29.5 1.0

D.M.Pettigrew, P.Roversi, S.G.Davies, A.J.Russell, S.M.Lea. A Structural Study of the Interaction Between the Dr Haemagglutinin Drae and Derivatives of Chloramphenicol Acta Crystallogr.,Sect.D V. 65 513 2009.
ISSN: ISSN 0907-4449
PubMed: 19465765
DOI: 10.1107/S0907444909005113