Iodine in PDB 3q7s: 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis

The structure of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis, PDB code: 3q7s was solved by J.Hickey, S.Lovell, K.P.Battaile, L.Hu, C.R.Middaugh, P.S.Hefty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.14 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	149.766, 41.086, 45.069, 90.00, 106.10, 90.00
R / Rfree (%)	19.6 / 25.5

The binding sites of Iodine atom in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis (pdb code 3q7s). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 9 binding sites of Iodine where determined in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis, PDB code: 3q7s:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Iodine binding site 1 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ A:I114 b:43.5 occ:0.56 I3 A:I3C114 0.0 43.5 0.6 C6 A:I3C114 2.0 39.3 0.6 C5 A:I3C114 3.0 35.9 0.6 C1 A:I3C114 3.0 35.4 0.6 N13 A:I3C114 3.1 40.0 0.6 C7 A:I3C114 3.3 33.8 0.6 O9 A:I3C114 3.7 31.3 0.6 O8 A:I3C114 3.7 33.5 0.6 C4 A:I3C114 4.3 42.1 0.6 C2 A:I3C114 4.4 40.6 0.6 ND2 A:ASN25 4.6 50.2 1.0 C3 A:I3C114 4.9 36.7 0.6

Iodine binding site 2 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ A:I114 b:39.5 occ:0.56 I2 A:I3C114 0.0 39.5 0.6 C4 A:I3C114 2.1 42.1 0.6 O A:LEU23 2.8 37.6 1.0 C5 A:I3C114 3.0 35.9 0.6 C3 A:I3C114 3.1 36.7 0.6 C10 A:I3C114 3.3 35.2 0.6 N13 A:I3C114 3.3 40.0 0.6 O11 A:I3C114 3.6 33.2 0.6 C A:LEU23 3.6 37.9 1.0 N A:ASN25 3.8 42.5 1.0 O12 A:I3C114 4.0 35.4 0.6 C A:LEU24 4.1 44.3 1.0 CA A:ASN25 4.3 44.4 1.0 CA A:LEU24 4.4 40.3 1.0 N A:LEU24 4.4 40.4 1.0 CB A:ASN25 4.4 40.8 1.0 C6 A:I3C114 4.4 39.3 0.6 CA A:LEU23 4.4 35.9 1.0 C2 A:I3C114 4.4 40.6 0.6 O A:LEU24 4.7 45.3 1.0 O A:GLU22 4.8 46.2 1.0 C1 A:I3C114 5.0 35.4 0.6

Iodine binding site 3 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ A:I114 b:44.5 occ:0.56 I1 A:I3C114 0.0 44.5 0.6 C2 A:I3C114 2.1 40.6 0.6 C3 A:I3C114 3.1 36.7 0.6 C1 A:I3C114 3.1 35.4 0.6 C10 A:I3C114 3.2 35.2 0.6 C7 A:I3C114 3.3 33.8 0.6 O12 A:I3C114 3.3 35.4 0.6 O8 A:I3C114 3.7 33.5 0.6 O9 A:I3C114 3.7 31.3 0.6 O11 A:I3C114 3.8 33.2 0.6 C6 A:I3C114 4.4 39.3 0.6 C4 A:I3C114 4.5 42.1 0.6

Iodine binding site 4 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I114 b:39.7 occ:1.00 I3 B:I3C114 0.0 39.7 1.0 C6 B:I3C114 2.1 36.8 1.0 C1 B:I3C114 3.0 41.5 1.0 C5 B:I3C114 3.1 35.1 1.0 O B:HOH131 3.1 43.3 1.0 C7 B:I3C114 3.2 38.8 1.0 N13 B:I3C114 3.3 34.9 1.0 O8 B:I3C114 3.5 36.7 1.0 N B:LEU16 3.9 35.2 1.0 CA B:LEU16 3.9 35.0 1.0 O9 B:I3C114 3.9 40.3 1.0 CD B:PRO97 3.9 30.5 1.0 CG B:PRO97 4.1 27.6 1.0 C B:ASP15 4.2 37.2 1.0 CB B:LEU16 4.2 29.8 1.0 CB B:ASP15 4.2 46.6 1.0 CD1 B:LEU16 4.3 29.8 1.0 C2 B:I3C114 4.4 39.4 1.0 C4 B:I3C114 4.4 46.0 1.0 O B:ASP15 4.5 37.3 1.0 O B:HOH117 4.6 38.9 1.0 OE1 B:GLN19 4.6 45.3 1.0 NE2 B:GLN19 4.7 43.0 1.0 CD B:GLN19 4.8 44.4 1.0 CA B:ASP15 4.9 38.4 1.0 CG B:LEU16 4.9 34.1 1.0 C3 B:I3C114 5.0 43.3 1.0

Iodine binding site 5 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I114 b:48.3 occ:1.00 I2 B:I3C114 0.0 48.3 1.0 C4 B:I3C114 2.1 46.0 1.0 C3 B:I3C114 3.0 43.3 1.0 C5 B:I3C114 3.1 35.1 1.0 N13 B:I3C114 3.3 34.9 1.0 C10 B:I3C114 3.3 45.8 1.0 O12 B:I3C114 3.7 50.7 1.0 O11 B:I3C114 3.8 48.3 1.0 CG2 B:THR96 4.1 30.7 1.0 C2 B:I3C114 4.4 39.4 1.0 C6 B:I3C114 4.4 36.8 1.0 CB B:PRO94 4.5 40.5 1.0 C1 B:I3C114 5.0 41.5 1.0 O B:HOH116 5.0 34.1 1.0

Iodine binding site 6 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I114 b:42.2 occ:1.00 I1 B:I3C114 0.0 42.2 1.0 C2 B:I3C114 2.1 39.4 1.0 C3 B:I3C114 3.0 43.3 1.0 C1 B:I3C114 3.1 41.5 1.0 C10 B:I3C114 3.2 45.8 1.0 C7 B:I3C114 3.3 38.8 1.0 O9 B:I3C114 3.5 40.3 1.0 O11 B:I3C114 3.5 48.3 1.0 O12 B:I3C114 3.7 50.7 1.0 O B:HOH116 3.8 34.1 1.0 O8 B:I3C114 3.9 36.7 1.0 CE1 B:HIS13 4.1 29.3 1.0 ND1 B:HIS13 4.2 34.0 1.0 O B:HOH118 4.3 30.3 1.0 C4 B:I3C114 4.4 46.0 1.0 NE B:ARG93 4.4 36.2 1.0 C6 B:I3C114 4.5 36.8 1.0 O B:HOH127 4.6 39.3 1.0 CD B:ARG93 4.6 34.6 1.0

Iodine binding site 7 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I115 b:50.9 occ:0.66 I3 B:I3C115 0.0 50.9 0.7 C6 B:I3C115 2.1 51.2 0.7 O B:GLN36 3.0 53.1 1.0 C5 B:I3C115 3.0 54.5 0.7 C1 B:I3C115 3.1 47.3 0.7 N13 B:I3C115 3.2 50.5 0.7 C7 B:I3C115 3.3 47.6 0.7 O9 B:I3C115 3.7 46.2 0.7 O8 B:I3C115 3.8 42.2 0.7 CA B:GLY34 4.0 44.1 1.0 C B:GLN36 4.1 49.4 1.0 N B:GLN36 4.3 40.1 1.0 C4 B:I3C115 4.4 55.4 0.7 C2 B:I3C115 4.5 50.6 0.7 N B:GLN35 4.5 45.4 1.0 CD2 B:LEU8 4.6 38.4 1.0 C B:GLY34 4.6 45.0 1.0 CG B:GLN36 4.6 56.7 1.0 CA B:GLN36 4.7 54.0 1.0

Iodine binding site 8 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I115 b:80.4 occ:0.66 I2 B:I3C115 0.0 80.4 0.7 C4 B:I3C115 2.1 55.4 0.7 C5 B:I3C115 3.0 54.5 0.7 C3 B:I3C115 3.1 51.1 0.7 O12 B:I3C115 3.1 44.3 0.7 N13 B:I3C115 3.2 50.5 0.7 C10 B:I3C115 3.3 48.3 0.7 O11 B:I3C115 4.1 49.7 0.7 C6 B:I3C115 4.4 51.2 0.7 C2 B:I3C115 4.5 50.6 0.7

Iodine binding site 9 out of 9 in the 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of 2.1A Resolution Structure of the Chxr Receiver Domain Containing I3C From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:I115 b:43.8 occ:0.66 I1 B:I3C115 0.0 43.8 0.7 C2 B:I3C115 2.1 50.6 0.7 C1 B:I3C115 3.0 47.3 0.7 C3 B:I3C115 3.1 51.1 0.7 C7 B:I3C115 3.3 47.6 0.7 O11 B:I3C115 3.4 49.7 0.7 C10 B:I3C115 3.5 48.3 0.7 O8 B:I3C115 3.6 42.2 0.7 O9 B:I3C115 3.7 46.2 0.7 O B:HOH134 3.9 48.0 1.0 NE2 B:GLN35 4.4 59.8 1.0 O12 B:I3C115 4.4 44.3 0.7 C6 B:I3C115 4.4 51.2 0.7 C4 B:I3C115 4.5 55.4 0.7

J.M.Hickey, S.Lovell, K.P.Battaile, L.Hu, C.R.Middaugh, P.S.Hefty. The Atypical Response Regulator Protein Chxr Has Structural Characteristics and Dimer Interface Interactions That Are Unique Within the Ompr/Phob Subfamily. J.Biol.Chem. V. 286 32606 2011.
ISSN: ISSN 0021-9258
PubMed: 21775428
DOI: 10.1074/JBC.M111.220574