Chlorine in PDB 3qu6: Crystal Structure of Irf-3 Dbd Free Form

The structure of Crystal Structure of Irf-3 Dbd Free Form, PDB code: 3qu6 was solved by P.E.De Ioannes, C.R.Escalante, A.K.Aggarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.38 / 2.30
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.908, 64.908, 157.621, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 26.3

The structure of Crystal Structure of Irf-3 Dbd Free Form also contains other interesting chemical elements:

Zinc	(Zn)	9 atoms
Sodium	(Na)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Irf-3 Dbd Free Form (pdb code 3qu6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Irf-3 Dbd Free Form, PDB code: 3qu6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl118 b:29.9 occ:1.00 ZN B:ZN114 2.3 26.3 1.0 CE1 A:HIS104 3.2 25.6 1.0 OD1 A:ASP102 3.3 19.3 1.0 OE1 B:GLU94 3.4 32.4 1.0 NE A:ARG96 3.4 39.8 1.0 NH2 A:ARG96 3.5 38.3 1.0 OE2 B:GLU94 3.5 29.8 1.0 NE2 B:HIS104 3.6 26.9 1.0 CD B:ARG96 3.6 37.9 1.0 CE1 B:HIS104 3.7 27.5 1.0 CD B:GLU94 3.8 36.1 1.0 CG A:ASP99 3.8 38.4 1.0 CZ A:ARG96 3.9 40.2 1.0 ND1 A:HIS104 3.9 21.5 1.0 OD1 A:ASP99 3.9 36.7 1.0 CL B:CL116 3.9 34.8 1.0 OD2 A:ASP99 4.0 37.3 1.0 CG A:ASP102 4.1 24.8 1.0 CG B:ARG96 4.1 34.4 1.0 OD2 A:ASP102 4.2 25.4 1.0 O A:ASP102 4.2 25.5 1.0 NE2 A:HIS104 4.3 16.9 1.0 CB A:ASP99 4.3 33.1 1.0 CB A:ARG96 4.4 30.9 1.0 CG A:ARG96 4.4 30.9 1.0 NE B:ARG96 4.4 37.8 1.0 CD A:ARG96 4.5 32.7 1.0 ZN A:ZN116 4.6 40.5 1.0 CD2 B:HIS104 4.9 24.6 1.0 NH1 B:ARG96 5.0 37.5 1.0 ZN A:ZN117 5.0 26.9 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl119 b:29.9 occ:1.00 ZN A:ZN115 2.3 28.7 1.0 O A:HOH166 2.9 32.6 1.0 OD2 A:ASP17 3.5 25.4 1.0 O A:HOH164 3.5 24.3 1.0 CG A:ASP17 4.1 24.8 1.0 OD1 A:ASP17 4.4 26.6 1.0 NH2 A:ARG31 4.7 26.4 1.0 O A:HOH156 4.8 30.8 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl120 b:52.3 occ:1.00 ZN A:ZN116 2.1 40.5 1.0 OE1 B:GLU94 2.6 32.4 1.0 OD1 A:ASP99 3.1 36.7 1.0 ND1 A:HIS101 3.4 35.0 1.0 CD B:GLU94 3.5 36.1 1.0 CG B:GLU94 3.6 37.4 1.0 CE1 A:HIS101 3.7 32.4 1.0 NH2 A:ARG96 3.7 38.3 1.0 CG A:ASP99 4.2 38.4 1.0 CB B:GLU94 4.5 30.8 1.0 O B:HOH152 4.6 33.6 1.0 CG A:HIS101 4.7 37.9 1.0 OE2 B:GLU94 4.7 29.8 1.0 OD2 A:ASP99 4.7 37.3 1.0 NE B:ARG96 5.0 37.8 1.0 NE2 A:HIS101 5.0 39.2 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl123 b:34.7 occ:1.00 ZN A:ZN114 2.3 33.5 1.0 O A:HOH134 3.1 37.0 1.0 OD2 C:ASP17 3.5 32.5 1.0 OE1 A:GLU59 3.5 32.2 1.0 CG A:GLN55 3.5 28.2 1.0 O C:HOH155 3.6 30.0 1.0 CA A:PHE51 3.6 38.6 1.0 CD A:GLN55 3.7 30.4 1.0 O A:PHE51 3.8 33.7 1.0 C A:PHE51 3.8 34.7 1.0 CB A:GLN55 3.8 23.0 1.0 N A:ALA56 3.9 24.7 1.0 OE2 A:GLU59 3.9 26.9 1.0 NE2 A:GLN55 3.9 27.6 1.0 CB A:PHE51 3.9 37.2 1.0 CD A:GLU59 4.0 31.6 1.0 CD1 A:PHE51 4.0 35.9 1.0 O A:GLY52 4.1 25.6 1.0 C A:GLN55 4.1 26.1 1.0 OE1 A:GLN55 4.2 30.3 1.0 CA A:ALA56 4.2 24.0 1.0 CG C:ASP17 4.2 33.0 1.0 CG A:PHE51 4.5 42.9 1.0 N A:GLY52 4.5 31.6 1.0 CB A:ALA56 4.5 24.1 1.0 CA A:GLN55 4.6 26.5 1.0 OD1 C:ASP17 4.6 30.5 1.0 O A:GLN55 4.7 24.1 1.0 O C:HOH152 4.8 29.9 1.0 NH2 C:ARG31 4.9 33.0 1.0 N A:PHE51 4.9 40.5 1.0 O C:HOH146 5.0 37.7 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl116 b:34.8 occ:1.00 ZN A:ZN117 2.3 26.9 1.0 OD1 B:ASP102 3.3 25.4 1.0 CE1 B:HIS104 3.3 27.5 1.0 CD B:ARG96 3.3 37.9 1.0 NH1 B:ARG96 3.4 37.5 1.0 OE2 A:GLU94 3.4 26.2 1.0 NE2 A:HIS104 3.5 16.9 1.0 OE1 A:GLU94 3.6 26.2 1.0 CG B:ASP99 3.7 34.5 1.0 CE1 A:HIS104 3.7 25.6 1.0 OD1 B:ASP99 3.8 36.9 1.0 CD A:GLU94 3.8 28.8 1.0 OD2 B:ASP99 3.8 38.5 1.0 CL A:CL118 3.9 29.9 1.0 ND1 B:HIS104 4.0 26.9 1.0 CG A:ARG96 4.1 30.9 1.0 CG B:ASP102 4.1 26.6 1.0 CB B:ASP99 4.1 33.7 1.0 NE B:ARG96 4.2 37.8 1.0 OD2 B:ASP102 4.3 24.0 1.0 CZ B:ARG96 4.3 44.4 1.0 NE A:ARG96 4.3 39.8 1.0 O B:ASP102 4.3 26.6 1.0 CB B:ARG96 4.4 30.6 1.0 CG B:ARG96 4.4 34.4 1.0 NE2 B:HIS104 4.4 26.9 1.0 CD A:ARG96 4.4 32.7 1.0 ZN B:ZN115 4.5 33.0 1.0 CZ A:ARG96 4.8 40.2 1.0 CD2 A:HIS104 4.8 24.5 1.0 ND1 A:HIS104 5.0 21.5 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl118 b:34.0 occ:1.00 ZN C:ZN114 2.1 35.1 1.0 O C:HOH159 3.0 38.5 1.0 OE1 C:GLU59 3.6 38.1 1.0 O C:HOH165 3.7 34.9 1.0 CG C:GLN55 3.8 28.3 1.0 CD C:GLN55 3.8 34.6 1.0 CA C:PHE51 3.9 39.7 1.0 NE2 C:GLN55 3.9 33.0 1.0 OE2 C:GLU59 3.9 33.6 1.0 CB C:GLN55 3.9 28.5 1.0 CB C:PHE51 4.0 39.4 1.0 CD1 C:PHE51 4.0 39.6 1.0 N C:ALA56 4.0 28.4 1.0 CD C:GLU59 4.1 41.4 1.0 C C:PHE51 4.1 39.1 1.0 O C:PHE51 4.1 35.4 1.0 CA C:ALA56 4.3 32.2 1.0 C C:GLN55 4.3 27.0 1.0 OE1 C:GLN55 4.3 32.0 1.0 O C:GLY52 4.3 25.2 1.0 CG C:PHE51 4.5 39.0 1.0 CB C:ALA56 4.5 27.0 1.0 O C:GLN55 4.7 29.6 1.0 CA C:GLN55 4.7 30.2 1.0 N C:GLY52 4.8 32.2 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of Irf-3 Dbd Free Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Irf-3 Dbd Free Form within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl119 b:47.2 occ:1.00 ZN C:ZN115 2.5 41.9 1.0 OE2 C:GLU94 3.3 46.2 1.0 NE C:ARG96 3.5 49.9 1.0 NE2 C:HIS104 3.5 35.0 1.0 OE1 C:GLU94 3.6 44.6 1.0 CE1 C:HIS104 3.6 39.6 1.0 CG C:ARG96 3.8 43.2 1.0 CD C:GLU94 3.8 45.0 1.0 CD C:ARG96 4.2 47.1 1.0 ZN C:ZN116 4.6 57.9 1.0 CD2 C:HIS104 4.9 41.7 1.0 CB C:ARG96 4.9 44.5 1.0 ND1 C:HIS104 4.9 39.5 1.0

P.De Ioannes, C.R.Escalante, A.K.Aggarwal. Structures of Apo Irf-3 and Irf-7 Dna Binding Domains: Effect of Loop L1 on Dna Binding. Nucleic Acids Res. V. 39 7300 2011.
ISSN: ISSN 0305-1048
PubMed: 21596780
DOI: 10.1093/NAR/GKR325