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Bromine in PDB 1fn1: Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2

Protein crystallography data

The structure of Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2, PDB code: 1fn1 was solved by A.Adams, J.M.Guss, C.A.Collyer, W.A.Denny, L.P.G.Wakelin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 1.60
Space group C 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 28.880, 53.168, 40.416, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 24

Other elements in 1fn1:

The structure of Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2 also contains other interesting chemical elements:

Cobalt (Co) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2 (pdb code 1fn1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2, PDB code: 1fn1:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 1fn1

Go back to Bromine Binding Sites List in 1fn1
Bromine binding site 1 out of 2 in the Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)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 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1003

b:36.2
occ:1.00
BR A:BRU1003 0.0 36.2 1.0
C5 A:BRU1003 1.9 27.8 1.0
C6 A:BRU1003 2.8 33.2 1.0
C4 A:BRU1003 2.9 22.0 1.0
O4 A:BRU1003 3.2 28.5 1.0
C8 A:DG1002 3.7 23.2 1.0
N7 A:DG1002 3.9 33.9 1.0
N9 A:DG1002 4.0 27.5 1.0
N1 A:BRU1003 4.1 26.6 1.0
N3 A:BRU1003 4.1 22.5 1.0
C2' A:DG1002 4.1 31.2 1.0
C5 A:DG1002 4.4 31.1 1.0
C4 A:DG1002 4.4 25.5 1.0
C1' A:DG1002 4.5 29.9 1.0
CO A:CO4002 4.6 41.8 0.5
C2 A:BRU1003 4.6 26.8 1.0

Bromine binding site 2 out of 2 in 1fn1

Go back to Bromine Binding Sites List in 1fn1
Bromine binding site 2 out of 2 in the Crystal Structure of 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)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 9-Amino-(N-(2-Dimethylamino)Butyl)Acridine-4- Carboxamide Bound to D(Cg(5BR)Uacg)2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br2003

b:35.0
occ:1.00
BR B:BRU2003 0.0 35.0 1.0
C5 B:BRU2003 1.9 25.9 1.0
C6 B:BRU2003 2.7 22.4 1.0
C4 B:BRU2003 2.9 23.5 1.0
O4 B:BRU2003 3.1 27.3 1.0
O B:HOH4005 3.5 46.5 1.0
O B:HOH4020 3.6 34.5 1.0
OP2 B:BRU2003 3.6 36.0 1.0
C8 B:DG2002 3.7 33.7 1.0
N9 B:DG2002 3.7 30.5 1.0
N7 B:DG2002 3.9 33.6 1.0
C3' B:DG2002 3.9 29.0 1.0
C2' B:DG2002 3.9 31.4 1.0
C4 B:DG2002 3.9 23.9 1.0
C5 B:DG2002 4.0 27.4 1.0
N1 B:BRU2003 4.0 31.6 1.0
O B:HOH4014 4.1 32.8 1.0
N3 B:BRU2003 4.1 28.7 1.0
C1' B:DG2002 4.3 28.6 1.0
O5' B:BRU2003 4.5 27.1 1.0
P B:BRU2003 4.5 34.5 1.0
N3 B:DG2002 4.6 25.7 1.0
C2 B:BRU2003 4.6 33.1 1.0
O5' B:DG2002 4.7 33.5 1.0
O3' B:DG2002 4.7 27.5 1.0
C6 B:DG2002 4.8 25.1 1.0
O4' B:DG2002 5.0 29.1 1.0

Reference:

A.Adams, J.M.Guss, C.A.Collyer, W.A.Denny, L.P.Wakelin. A Novel Form of Intercalation Involving Four Dna Duplexes in An Acridine-4-Carboxamide Complex of D(Cgtacg)(2). Nucleic Acids Res. V. 28 4244 2000.
ISSN: ISSN 0305-1048
PubMed: 11058124
DOI: 10.1093/NAR/28.21.4244
Page generated: Wed Jul 10 16:32:02 2024

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