Bromine in PDB 1unj: Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna

The structure of Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna, PDB code: 1unj was solved by E.C.Alexopoulos, R.Klement, E.A.Jares-Erijman, I.Uson, T.M.Jovin, G.M.Sheldrick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	71.222, 71.222, 108.400, 90.00, 90.00, 120.00
R / Rfree (%)	27.6 / 31.6

Pages:

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

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna (pdb code 1unj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 16 binding sites of Bromine where determined in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna, PDB code: 1unj:
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 Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ A:Br5 b:57.0 occ:0.49 BR A:BRU5 0.0 57.0 0.5 C5 A:BRU5 1.8 57.2 1.0 C6 A:BRU5 2.8 57.2 1.0 C4 A:BRU5 2.9 57.2 1.0 O4 A:BRU5 3.1 57.0 1.0 N1 A:BRU5 4.1 57.3 1.0 N3 A:BRU5 4.1 57.2 1.0 C2 A:BRU5 4.7 57.2 1.0 N7 E:PX16 4.7 47.0 1.0

Bromine binding site 2 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ B:Br5 b:50.3 occ:0.49 BR B:BRU5 0.0 50.3 0.5 C5 B:BRU5 1.8 50.5 1.0 C6 B:BRU5 2.8 50.6 1.0 C4 B:BRU5 2.8 50.4 1.0 O4 B:BRU5 3.1 50.2 1.0 N3 B:BRU5 4.1 50.5 1.0 N1 B:BRU5 4.1 50.8 1.0 C2 B:BRU5 4.7 50.6 1.0 O3 F:PX16 4.8 48.2 1.0

Bromine binding site 3 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ C:Br5 b:46.2 occ:0.49 BR C:BRU5 0.0 46.2 0.5 C5 C:BRU5 1.8 59.1 1.0 C4 C:BRU5 2.8 59.2 1.0 C6 C:BRU5 2.8 59.1 1.0 O4 C:BRU5 3.0 59.3 1.0 C15 E:PX16 4.0 46.6 1.0 N3 C:BRU5 4.1 59.2 1.0 N1 C:BRU5 4.1 59.1 1.0 O3 E:PX16 4.3 47.0 1.0 C2 C:BRU5 4.7 59.1 1.0 OP2 C:DT2 4.8 61.3 1.0 N7 C:DG4 4.9 54.6 1.0 C8 C:DG4 5.0 54.8 1.0

Bromine binding site 4 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ D:Br5 b:46.9 occ:0.49 BR D:BRU5 0.0 46.9 0.5 C5 D:BRU5 1.8 52.9 1.0 C6 D:BRU5 2.8 53.0 1.0 C4 D:BRU5 2.8 52.9 1.0 O4 D:BRU5 3.1 53.0 1.0 N3 D:BRU5 4.1 52.9 1.0 N1 D:BRU5 4.1 53.1 1.0 O4 D:DT6 4.4 52.9 1.0 C7 D:DT6 4.4 52.5 1.0 C2 D:BRU5 4.7 53.0 1.0 C4 D:DT6 5.0 52.7 1.0

Bromine binding site 5 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ G:Br5 b:57.1 occ:0.49 BR G:BRU5 0.0 57.1 0.5 C5 G:BRU5 1.8 57.2 1.0 C6 G:BRU5 2.8 57.2 1.0 C4 G:BRU5 2.8 57.1 1.0 O4 G:BRU5 3.1 56.9 1.0 N3 G:BRU5 4.1 57.2 1.0 N1 G:BRU5 4.1 57.3 1.0 N7 K:PX16 4.3 47.1 1.0 O4 G:DT6 4.6 55.8 1.0 C2 G:BRU5 4.7 57.3 1.0 C7 G:DT6 4.8 55.9 1.0

Bromine binding site 6 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ H:Br5 b:50.1 occ:0.49 BR H:BRU5 0.0 50.1 0.5 C5 H:BRU5 1.8 50.5 1.0 C6 H:BRU5 2.8 50.6 1.0 C4 H:BRU5 2.8 50.5 1.0 O4 H:BRU5 3.1 50.3 1.0 O L:HOH2002 3.7 41.4 1.0 N3 H:BRU5 4.1 50.5 1.0 N1 H:BRU5 4.1 50.8 1.0 C2 H:BRU5 4.7 50.6 1.0 O3 L:PX16 4.8 48.3 1.0

Bromine binding site 7 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ I:Br5 b:46.6 occ:0.49 BR I:BRU5 0.0 46.6 0.5 C5 I:BRU5 1.8 59.1 1.0 C6 I:BRU5 2.8 59.1 1.0 C4 I:BRU5 2.8 59.2 1.0 O4 I:BRU5 3.1 59.4 1.0 C15 K:PX16 3.7 46.7 1.0 O3 K:PX16 4.0 47.1 1.0 N3 I:BRU5 4.1 59.2 1.0 N1 I:BRU5 4.1 59.1 1.0 O4 B:DT6 4.4 51.5 1.0 C7 B:DT6 4.6 51.3 1.0 C2 I:BRU5 4.7 59.2 1.0 C4 K:PX16 4.7 46.9 1.0 C8 I:DG4 4.7 54.8 1.0 C3 K:PX16 4.8 46.9 1.0 C4 B:DT6 4.8 51.3 1.0 N7 I:DG4 4.8 54.6 1.0 C5 B:DT6 5.0 51.3 1.0

Bromine binding site 8 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ J:Br5 b:46.5 occ:0.49 BR J:BRU5 0.0 46.5 0.5 C5 J:BRU5 1.8 52.9 1.0 C6 J:BRU5 2.8 53.0 1.0 C4 J:BRU5 2.8 53.0 1.0 O I:HOH2001 3.0 62.9 1.0 O4 J:BRU5 3.1 53.2 1.0 N3 J:BRU5 4.1 52.9 1.0 N1 J:BRU5 4.1 53.1 1.0 O4 J:DT6 4.4 52.9 1.0 C7 J:DT6 4.6 52.4 1.0 C2 J:BRU5 4.7 53.0 1.0

Bromine binding site 9 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 A 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ M:Br5 b:56.8 occ:0.49 BR M:BRU5 0.0 56.8 0.5 C5 M:BRU5 1.8 57.2 1.0 C6 M:BRU5 2.8 57.2 1.0 C4 M:BRU5 2.9 57.1 1.0 O4 M:BRU5 3.1 57.0 1.0 N1 M:BRU5 4.1 57.2 1.0 N3 M:BRU5 4.1 57.2 1.0 C2 M:BRU5 4.7 57.2 1.0 N7 Q:PX16 4.7 47.0 1.0 O4 M:DT6 4.9 55.9 1.0

Bromine binding site 10 out of 16 in the Crystal Structure of A 7-Aminoactinomycin D Complex with Non- Complementary Dna


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 A 7-Aminoactinomycin D Complex with Non- Complementary Dna within 5.0Å range: probe atom residue distance (Å) B Occ N:Br5 b:50.1 occ:0.49 BR N:BRU5 0.0 50.1 0.5 C5 N:BRU5 1.8 50.4 1.0 C6 N:BRU5 2.8 50.5 1.0 C4 N:BRU5 2.8 50.4 1.0 O4 N:BRU5 3.1 50.1 1.0 N3 N:BRU5 4.1 50.5 1.0 N1 N:BRU5 4.1 50.8 1.0 C2 N:BRU5 4.7 50.6 1.0 O3 R:PX16 4.8 48.2 1.0

E.C.Alexopoulos, E.A.Jares-Erijman, T.M.Jovin, R.Klement, R.Machinek, G.M.Sheldrick, I.Uson. Crystal and Solution Structures of 7-Amino-Actinomycin D Complexes with D(Ttagbrut), D(Ttagtt) and D(Tttagttt) Acta Crystallogr.,Sect.D V. 61 407 2005.
ISSN: ISSN 0907-4449
PubMed: 15805595
DOI: 10.1107/S090744490500082X