Iodine in PDB 6vpe: Crystal Structure of Transcriptional Regulator From Bacteriophage 186

The structure of Crystal Structure of Transcriptional Regulator From Bacteriophage 186, PDB code: 6vpe was solved by J.Q.Truong, S.Panjikar, J.B.Bruning, K.E.Shearwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.45 / 2.21
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	167.86, 46.14, 38.31, 90, 99.42, 90
R / Rfree (%)	22.7 / 28.3

The binding sites of Iodine atom in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186 (pdb code 6vpe). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186, PDB code: 6vpe:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:35.5 occ:0.40 ND1 A:HIS31 3.5 31.4 1.0 CE1 A:HIS31 3.7 32.2 1.0 CG A:GLU34 3.9 44.2 1.0 O A:HOH305 3.9 25.3 1.0 O A:PRO30 4.0 29.8 1.0 CA A:HIS31 4.0 24.7 1.0 CG A:HIS31 4.0 27.8 1.0 C A:PRO30 4.1 29.0 1.0 N A:HIS31 4.1 26.6 1.0 CB A:HIS29 4.1 37.4 1.0 CD A:PRO30 4.3 35.7 1.0 CB A:GLU34 4.3 36.2 1.0 NE2 A:HIS31 4.4 32.0 1.0 N A:PRO30 4.5 33.7 1.0 CD2 A:HIS31 4.6 28.8 1.0 CB A:HIS31 4.6 25.4 1.0 OE2 A:GLU34 4.7 56.2 1.0 O A:HOH323 4.8 25.9 1.0 C A:HIS29 4.8 33.3 1.0 CD A:GLU34 4.9 52.5 1.0 CA A:PRO30 4.9 31.3 1.0

Iodine binding site 2 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:40.4 occ:0.47 NH1 A:ARG37 3.3 54.2 1.0 OE1 A:GLU34 3.4 55.6 1.0 CD A:GLU34 3.8 52.5 1.0 CG A:GLU34 3.8 44.2 1.0 N A:GLU34 4.1 28.4 1.0 C A:ASP33 4.2 28.9 1.0 CB A:ASP33 4.2 31.9 1.0 CA A:GLU34 4.3 31.7 1.0 O A:ASP33 4.3 30.5 1.0 CD A:ARG37 4.5 47.9 1.0 CZ A:ARG37 4.5 55.2 1.0 CG A:PRO65 4.6 31.4 1.0 CG A:PRO30 4.7 35.4 1.0 CB A:GLU34 4.7 36.2 1.0 CB A:PRO30 4.7 32.0 1.0 OE2 A:GLU34 4.7 56.2 1.0 O A:PRO30 4.9 29.8 1.0 CA A:ASP33 4.9 26.1 1.0 CG A:ARG37 4.9 41.9 1.0 CB A:PRO65 5.0 30.4 1.0 NE A:ARG37 5.0 52.6 1.0

Iodine binding site 3 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ A:I203 b:107.6 occ:1.00 N A:MET45 3.4 29.8 1.0 CB A:MET45 3.7 30.8 1.0 NH2 A:ARG60 3.9 41.0 1.0 CA A:MET45 4.1 30.1 1.0 N A:ALA46 4.1 32.1 1.0 CG A:MET45 4.2 32.8 1.0 OD1 A:ASN44 4.4 31.3 1.0 C A:ASN44 4.4 29.9 1.0 NE A:ARG60 4.4 36.9 1.0 O A:HOH329 4.4 29.6 1.0 CA A:ASN44 4.5 29.8 1.0 CG A:ASN44 4.6 33.0 1.0 C A:MET45 4.6 30.2 1.0 CZ A:ARG60 4.6 39.9 1.0 ND2 A:ASN44 4.8 36.3 1.0 O A:HIS43 4.9 26.9 1.0

Iodine binding site 4 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:57.2 occ:1.00 O B:HOH358 3.3 41.8 1.0 ND1 B:HIS31 3.7 29.1 1.0 CB B:HIS29 3.8 34.9 1.0 CE1 A:HIS163 4.0 87.8 1.0 N B:HIS31 4.0 29.9 1.0 O B:PRO30 4.0 26.6 1.0 C B:PRO30 4.0 25.6 1.0 CA B:HIS31 4.0 29.5 1.0 CE1 B:HIS31 4.1 31.1 1.0 CG B:GLU34 4.2 46.4 1.0 N B:PRO30 4.3 30.4 1.0 CG B:HIS31 4.3 29.0 1.0 CD B:PRO30 4.4 35.2 1.0 ND1 A:HIS163 4.4 90.9 1.0 CG B:HIS29 4.6 42.6 1.0 C B:HIS29 4.6 28.9 1.0 CB B:GLU34 4.7 38.9 1.0 CD2 B:HIS29 4.7 47.5 1.0 CA B:HIS29 4.8 32.9 1.0 CA B:PRO30 4.8 28.3 1.0 CB B:HIS31 4.8 27.1 1.0 CG B:PRO30 4.8 33.7 1.0 NE2 B:HIS31 4.8 32.3 1.0 O B:HOH359 4.8 45.6 1.0 NE2 A:HIS163 4.8 84.3 1.0 O A:HOH355 4.9 40.0 1.0 CD2 B:HIS31 4.9 29.7 1.0

Iodine binding site 5 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ B:I202 b:57.9 occ:0.81 NH1 B:ARG51 3.4 38.5 1.0 O B:HOH330 3.5 58.0 1.0 CD B:LYS47 3.7 47.6 1.0 CG B:LYS47 4.1 43.0 1.0 CA B:LEU48 4.1 24.2 1.0 CB B:LEU48 4.1 22.2 1.0 N B:LEU48 4.2 25.9 1.0 CD B:ARG51 4.2 34.8 1.0 CZ B:ARG51 4.5 36.8 1.0 CB B:LYS47 4.6 38.5 1.0 CD1 B:LEU48 4.6 22.6 1.0 O B:ASN44 4.6 28.9 1.0 C B:LYS47 4.6 28.4 1.0 NE B:ARG51 4.8 35.7 1.0 CG2 B:THR83 4.8 19.9 1.0 CG B:LEU48 4.9 23.5 1.0

Iodine binding site 6 out of 6 in the Crystal Structure of Transcriptional Regulator From Bacteriophage 186


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Transcriptional Regulator From Bacteriophage 186 within 5.0Å range: probe atom residue distance (Å) B Occ B:I203 b:41.8 occ:0.50 ND2 B:ASN61 3.6 28.0 1.0 CG B:HIS69 3.6 42.8 1.0 CD2 B:HIS69 3.6 45.2 1.0 ND1 B:HIS69 3.7 44.3 1.0 NE2 B:HIS69 3.8 47.5 1.0 CE1 B:HIS69 3.9 47.0 1.0 OG1 B:THR58 3.9 28.7 1.0 CG2 B:THR58 3.9 26.4 1.0 CA B:THR58 3.9 25.1 1.0 CB B:HIS69 4.1 37.3 1.0 CB B:ASN61 4.1 26.9 1.0 CB B:THR58 4.1 26.2 1.0 CG B:ASN61 4.3 28.8 1.0 O B:THR58 4.6 23.9 1.0 N B:THR58 4.8 23.2 1.0 C B:THR58 4.8 25.3 1.0 O B:GLN57 5.0 22.8 1.0

J.Q.Truong, T.Pukala, S.Panjikar, J.B.Bruning, K.S.Shearwin. Crystal Structure of A Transcriptional Regulator From Bacteriophage 186 To Be Published.