Bromine in PDB 3il2: Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus

The structure of Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus, PDB code: 3il2 was solved by K.J.Mclaughlin, C.L.Kielkopf, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.49
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.950, 62.950, 298.110, 90.00, 90.00, 120.00
R / Rfree (%)	25.4 / 28.5

The binding sites of Bromine atom in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus (pdb code 3il2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus, PDB code: 3il2:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ C:Br4 b:80.9 occ:1.00 BR C:BRU4 0.0 80.9 1.0 C5 C:BRU4 1.9 50.1 1.0 C6 C:BRU4 2.8 50.0 1.0 C4 C:BRU4 2.9 50.1 1.0 O4 C:BRU4 3.2 49.1 1.0 NH1 A:ARG46 3.2 47.2 1.0 CZ A:ARG46 3.3 47.4 1.0 C2' C:DC3 3.3 59.8 1.0 OP2 C:BRU4 3.5 55.9 1.0 NH2 A:ARG46 3.6 46.2 1.0 NE A:ARG46 3.7 47.3 1.0 C6 C:DC3 3.8 54.0 1.0 N1 C:DC3 3.9 55.7 1.0 C1' C:DC3 4.0 58.4 1.0 N1 C:BRU4 4.1 50.9 1.0 N3 C:BRU4 4.1 49.9 1.0 C5 C:DC3 4.2 51.9 1.0 C2 C:DC3 4.4 54.2 1.0 CD A:ARG46 4.5 48.0 1.0 C3' C:DC3 4.6 59.8 1.0 O6 C:DG5 4.6 49.3 1.0 P C:BRU4 4.7 56.5 1.0 C2 C:BRU4 4.7 50.6 1.0 C4 C:DC3 4.7 51.6 1.0 N3 C:DC3 4.8 52.3 1.0 O3' C:DC3 4.9 58.5 1.0 O5' C:BRU4 4.9 55.1 1.0

Bromine binding site 2 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ C:Br6 b:72.8 occ:1.00 BR C:BRU6 0.0 72.8 1.0 C5 C:BRU6 1.9 43.7 1.0 C6 C:BRU6 2.8 45.9 1.0 C4 C:BRU6 2.9 41.9 1.0 O4 C:BRU6 3.1 38.3 1.0 O A:ARG46 3.5 49.4 1.0 C A:ARG46 3.5 47.6 1.0 N A:LYS47 3.6 47.3 1.0 C8 C:DG5 3.6 51.3 1.0 CB A:ARG46 3.7 47.8 1.0 CA A:LYS47 3.7 47.7 1.0 N7 C:DG5 3.8 50.8 1.0 OG A:SER50 4.0 56.9 1.0 CB A:SER50 4.0 55.7 1.0 N9 C:DG5 4.1 51.5 1.0 N3 C:BRU6 4.1 43.1 1.0 N1 C:BRU6 4.1 49.4 1.0 CA A:ARG46 4.2 46.9 1.0 C5 C:DG5 4.3 50.8 1.0 C2' C:DG5 4.3 54.0 1.0 CB A:LYS47 4.4 47.6 1.0 CE A:LYS47 4.4 51.3 1.0 C4 C:DG5 4.5 51.6 1.0 CD A:LYS47 4.7 49.8 1.0 C2 C:BRU6 4.7 46.7 1.0 C1' C:DG5 4.7 52.5 1.0 O A:PHE43 4.8 52.3 1.0 NZ A:LYS47 4.9 51.2 1.0 C A:LYS47 4.9 48.4 1.0

Bromine binding site 3 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ C:Br14 b:62.7 occ:1.00 BR C:BRU14 0.0 62.7 1.0 C5 C:BRU14 1.9 37.0 1.0 C6 C:BRU14 2.8 36.2 1.0 C4 C:BRU14 2.9 35.4 1.0 OH B:TYR51 3.0 47.7 1.0 O4 C:BRU14 3.2 36.0 1.0 O B:HOH225 3.3 42.5 1.0 C2' C:DG13 3.8 34.5 1.0 C8 C:DG13 3.9 29.7 1.0 N9 C:DG13 4.0 33.3 1.0 N1 C:BRU14 4.1 36.5 1.0 N3 C:BRU14 4.1 35.0 1.0 CD B:LYS47 4.2 47.8 1.0 CE B:LYS47 4.2 50.0 1.0 N7 C:DG13 4.3 30.5 1.0 CZ B:TYR51 4.3 46.1 1.0 CG B:LYS47 4.3 45.0 1.0 C1' C:DG13 4.4 34.2 1.0 O4 C:BRU15 4.4 36.3 1.0 C4 C:DG13 4.5 29.8 1.0 C5 C:DG13 4.6 31.2 1.0 C2 C:BRU14 4.7 35.5 1.0 OP2 C:BRU14 4.8 34.5 1.0 BR C:BRU15 5.0 73.4 1.0

Bromine binding site 4 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ C:Br15 b:73.4 occ:1.00 BR C:BRU15 0.0 73.4 1.0 C5 C:BRU15 1.9 40.6 1.0 C6 C:BRU15 2.8 41.5 1.0 C4 C:BRU15 2.9 39.7 1.0 O4 C:BRU15 3.2 36.3 1.0 C2' C:BRU14 3.6 39.7 1.0 CG B:LYS47 3.8 45.0 1.0 CB B:LYS47 3.8 40.6 1.0 NE2 B:GLN44 3.8 53.0 1.0 C6 C:BRU14 3.9 36.2 1.0 N1 C:BRU14 4.0 36.5 1.0 N1 C:BRU15 4.1 41.3 1.0 O B:HOH256 4.2 71.1 1.0 N3 C:BRU15 4.2 39.0 1.0 CA B:GLN44 4.2 38.0 1.0 O B:PHE43 4.3 35.6 1.0 C5 C:BRU14 4.3 37.0 1.0 C1' C:BRU14 4.3 38.0 1.0 O B:HOH210 4.4 63.7 1.0 CE B:LYS47 4.4 50.0 1.0 N B:GLN44 4.4 36.9 1.0 C B:PHE43 4.4 38.0 1.0 CD B:GLN44 4.6 51.1 1.0 C2 C:BRU14 4.6 35.5 1.0 CB B:PHE43 4.6 44.2 1.0 C2 C:BRU15 4.7 40.0 1.0 CD B:LYS47 4.7 47.8 1.0 N4 C:DC16 4.7 37.0 1.0 BR C:BRU14 5.0 62.7 1.0 CB B:GLN44 5.0 39.2 1.0 OP2 C:BRU15 5.0 47.8 1.0 C4 C:BRU14 5.0 35.4 1.0 C3' C:BRU14 5.0 40.6 1.0 C5 C:DC16 5.0 38.7 1.0

Bromine binding site 5 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br4 b:76.2 occ:1.00 BR D:BRU4 0.0 76.2 1.0 C5 D:BRU4 1.9 33.0 1.0 C6 D:BRU4 2.8 31.9 1.0 C4 D:BRU4 2.9 31.1 1.0 O4 D:BRU4 3.1 27.5 1.0 CZ B:ARG46 3.4 41.1 1.0 C2' D:DC3 3.4 36.4 1.0 NH2 B:ARG46 3.5 41.6 1.0 NE B:ARG46 3.7 39.4 1.0 NH1 B:ARG46 3.7 39.2 1.0 OP2 D:BRU4 3.7 34.9 1.0 C6 D:DC3 3.9 34.6 1.0 N1 D:DC3 3.9 34.7 1.0 C1' D:DC3 4.0 37.1 1.0 N1 D:BRU4 4.1 32.8 1.0 N3 D:BRU4 4.1 31.3 1.0 CD B:ARG46 4.3 37.0 1.0 C5 D:DC3 4.5 32.4 1.0 O6 D:DG5 4.5 35.2 1.0 C2 D:DC3 4.6 34.4 1.0 C2 D:BRU4 4.7 31.8 1.0 C3' D:DC3 4.7 36.6 1.0 P D:BRU4 4.8 32.8 1.0 O5' D:BRU4 5.0 32.7 1.0

Bromine binding site 6 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br6 b:67.5 occ:1.00 BR D:BRU6 0.0 67.5 1.0 C5 D:BRU6 1.9 37.0 1.0 C6 D:BRU6 2.8 38.5 1.0 C4 D:BRU6 2.9 36.1 1.0 O4 D:BRU6 3.2 33.5 1.0 O B:ARG46 3.4 33.5 1.0 C B:ARG46 3.5 34.8 1.0 C8 D:DG5 3.6 33.5 1.0 N B:LYS47 3.7 35.6 1.0 CA B:LYS47 3.7 38.5 1.0 N7 D:DG5 3.8 33.0 1.0 O B:HOH256 3.8 71.1 1.0 CB B:SER50 3.9 43.7 1.0 CB B:ARG46 3.9 35.9 1.0 N9 D:DG5 4.0 32.9 1.0 OG B:SER50 4.0 48.5 1.0 N1 D:BRU6 4.1 39.6 1.0 N3 D:BRU6 4.1 36.6 1.0 C2' D:DG5 4.2 33.0 1.0 C5 D:DG5 4.2 34.6 1.0 C4 D:DG5 4.3 33.9 1.0 CB B:LYS47 4.4 40.6 1.0 CA B:ARG46 4.4 34.3 1.0 C1' D:DG5 4.6 32.6 1.0 C2 D:BRU6 4.7 39.2 1.0 C B:LYS47 4.9 39.5 1.0 NZ B:LYS47 4.9 50.0 1.0 CE B:LYS47 5.0 50.0 1.0

Bromine binding site 7 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br14 b:63.5 occ:1.00 BR D:BRU14 0.0 63.5 1.0 C5 D:BRU14 1.9 38.7 1.0 C6 D:BRU14 2.8 39.1 1.0 C4 D:BRU14 2.9 35.5 1.0 OH A:TYR51 3.0 54.3 1.0 O4 D:BRU14 3.1 34.6 1.0 O D:HOH80 3.6 51.3 1.0 C2' D:DG13 3.8 42.0 1.0 N9 D:DG13 4.1 39.7 1.0 N1 D:BRU14 4.1 41.0 1.0 N3 D:BRU14 4.1 34.6 1.0 C8 D:DG13 4.1 38.5 1.0 C1' D:DG13 4.3 41.7 1.0 CG A:LYS47 4.3 48.7 1.0 CZ A:TYR51 4.3 53.7 1.0 O4 D:BRU15 4.5 38.8 1.0 OP2 D:BRU14 4.5 49.0 1.0 C4 D:DG13 4.5 37.5 1.0 CD A:LYS47 4.6 49.8 1.0 N7 D:DG13 4.6 38.6 1.0 C2 D:BRU14 4.7 38.4 1.0 C5 D:DG13 4.9 38.3 1.0 CE A:LYS47 4.9 51.3 1.0 CE2 A:TYR51 4.9 53.7 1.0

Bromine binding site 8 out of 8 in the Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus


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 A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus within 5.0Å range: probe atom residue distance (Å) B Occ D:Br15 b:76.9 occ:1.00 BR D:BRU15 0.0 76.9 1.0 C5 D:BRU15 1.9 41.7 1.0 C6 D:BRU15 2.8 43.7 1.0 C4 D:BRU15 2.9 41.3 1.0 O4 D:BRU15 3.2 38.8 1.0 C2' D:BRU14 3.6 46.0 1.0 CB A:LYS47 3.9 47.6 1.0 C6 D:BRU14 3.9 39.1 1.0 CA A:GLN44 4.0 51.3 1.0 CG A:LYS47 4.0 48.7 1.0 N1 D:BRU14 4.1 41.0 1.0 N A:GLN44 4.1 52.6 1.0 N1 D:BRU15 4.2 45.2 1.0 N3 D:BRU15 4.2 40.7 1.0 C A:PHE43 4.3 53.3 1.0 C1' D:BRU14 4.4 43.3 1.0 C5 D:BRU14 4.4 38.7 1.0 O A:PHE43 4.4 52.3 1.0 CB A:GLN44 4.4 52.7 1.0 CE A:LYS47 4.5 51.3 1.0 CB A:PHE43 4.5 57.2 1.0 C2 D:BRU14 4.7 38.4 1.0 N4 D:DC16 4.7 42.3 1.0 C2 D:BRU15 4.7 42.6 1.0 CG A:GLN44 4.8 54.3 1.0 OP2 D:BRU15 4.9 56.9 1.0 CD A:LYS47 4.9 49.8 1.0

K.J.Mclaughlin, C.M.Strain-Damerell, K.Xie, D.Brekasis, A.S.Soares, M.S.Paget, C.L.Kielkopf. Structural Basis For Nadh/Nad+ Redox Sensing By A Rex Family Repressor. Mol.Cell V. 38 563 2010.
ISSN: ISSN 1097-2765
PubMed: 20513431
DOI: 10.1016/J.MOLCEL.2010.05.006