Bromine in PDB 7qwa: Cc-TYPE2-(Ugue)4

The structure of Cc-TYPE2-(Ugue)4, PDB code: 7qwa was solved by F.J.O.Martin, F.Zieleniewski, W.M.Dawson, D.N.Woolfson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.55 / 1.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.965, 36.213, 45.491, 90, 96.74, 90
R / Rfree (%)	22.7 / 26.6

The binding sites of Bromine atom in the Cc-TYPE2-(Ugue)4 (pdb code 7qwa). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 6 binding sites of Bromine where determined in the Cc-TYPE2-(Ugue)4, PDB code: 7qwa:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6;

Bromine binding site 1 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br19 b:22.9 occ:1.00 BR A:4BF19 0.0 22.9 1.0 CZ A:4BF19 1.9 20.9 1.0 CE2 A:4BF19 2.8 25.6 1.0 CE1 A:4BF19 2.9 17.3 1.0 CD2 A:4BF19 4.1 23.5 1.0 OE2 A:GLU23 4.1 25.1 1.0 CD1 A:4BF19 4.1 13.6 1.0 CD A:GLU23 4.2 15.7 1.0 CG A:GLU23 4.3 10.6 1.0 OE1 A:GLU23 4.5 22.3 1.0 CG A:4BF19 4.7 15.0 1.0

Bromine binding site 2 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br19 b:35.4 occ:1.00 BR B:4BF19 0.0 35.4 1.0 CZ B:4BF19 1.9 19.1 1.0 CE1 B:4BF19 2.8 19.1 1.0 CE2 B:4BF19 2.8 20.6 1.0 O B:HOH208 3.9 27.7 1.0 CE E:LYS29 4.0 38.4 1.0 CD2 B:4BF19 4.1 15.9 1.0 CD1 B:4BF19 4.1 18.2 1.0 CD E:LYS29 4.2 51.8 1.0 CG B:GLU23 4.3 16.6 1.0 CG E:LYS29 4.4 33.7 1.0 CD B:GLU23 4.5 21.2 1.0 CB1 E:AIB25 4.5 18.9 1.0 OE2 B:GLU23 4.7 25.0 1.0 CG B:4BF19 4.7 13.9 1.0 NZ E:LYS29 4.8 63.4 1.0

Bromine binding site 3 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br19 b:29.6 occ:1.00 BR C:4BF19 0.0 29.6 1.0 CZ C:4BF19 1.9 14.9 1.0 CE2 C:4BF19 2.8 16.0 1.0 CE1 C:4BF19 2.8 23.3 1.0 CG F:LYS29 3.6 24.0 1.0 CE F:LYS29 3.9 42.1 1.0 OE2 C:GLU23 4.1 25.1 1.0 CD F:LYS29 4.1 36.8 1.0 CD2 C:4BF19 4.1 24.2 1.0 CD1 C:4BF19 4.1 19.6 1.0 CD C:GLU23 4.2 14.8 1.0 CG C:GLU23 4.2 11.5 1.0 CB1 F:AIB25 4.4 15.1 1.0 O C:HOH102 4.4 23.4 1.0 CB2 F:AIB25 4.7 12.7 1.0 CG C:4BF19 4.7 16.3 1.0 OE1 C:GLU23 4.8 20.9 1.0 CB F:LYS29 5.0 26.3 1.0

Bromine binding site 4 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br19 b:23.6 occ:1.00 BR D:4BF19 0.0 23.6 1.0 CZ D:4BF19 1.9 14.5 1.0 CE2 D:4BF19 2.8 21.5 1.0 CE1 D:4BF19 2.8 16.8 1.0 CD1 D:4BF19 4.1 15.9 1.0 CD2 D:4BF19 4.1 18.1 1.0 OE2 D:GLU23 4.1 23.4 1.0 CD D:GLU23 4.2 15.8 1.0 CG D:GLU23 4.3 11.8 1.0 CG D:4BF19 4.7 14.3 1.0 OE1 D:GLU23 4.8 17.4 1.0

Bromine binding site 5 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ E:Br19 b:17.8 occ:1.00 BR E:4BF19 0.0 17.8 1.0 CZ E:4BF19 1.9 9.9 1.0 CE1 E:4BF19 2.8 9.0 1.0 CE2 E:4BF19 2.8 14.6 1.0 CD2 E:4BF19 4.1 9.6 1.0 CD1 E:4BF19 4.1 11.1 1.0 CG E:4BF19 4.6 11.3 1.0

Bromine binding site 6 out of 6 in the Cc-TYPE2-(Ugue)4


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Cc-TYPE2-(Ugue)4 within 5.0Å range: probe atom residue distance (Å) B Occ F:Br19 b:19.0 occ:1.00 BR F:4BF19 0.0 19.0 1.0 CZ F:4BF19 1.9 12.6 1.0 CE1 F:4BF19 2.8 12.8 1.0 CE2 F:4BF19 2.8 14.3 1.0 OE1 F:GLU23 4.1 31.6 1.0 CD1 F:4BF19 4.1 13.1 1.0 CD2 F:4BF19 4.1 14.0 1.0 CG F:GLU23 4.6 19.6 1.0 CD F:GLU23 4.6 49.3 1.0 CB F:GLU23 4.7 23.7 1.0 CG F:4BF19 4.7 14.2 1.0

F.J.O.Martin, F.Zieleniewski, W.M.Dawson, D.N.Woolfson. Cc-TYPE2-(Ugue)4 To Be Published.