Iodine in PDB 4v1h: Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline

All present enzymatic activity of Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline:
3.6.3.14;

The structure of Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline, PDB code: 4v1h was solved by L.Preiss, O.Yildiz, T.Meier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.345 / 1.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	74.690, 74.690, 166.330, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 21.77

The binding sites of Iodine atom in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline (pdb code 4v1h). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline, PDB code: 4v1h:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ A:I1087 b:60.7 occ:0.44 I01 A:IBQ1087 0.0 60.7 0.4 C35 A:IBQ1087 2.1 36.8 0.4 C33 A:IBQ1087 3.0 36.8 0.4 C36 A:IBQ1087 3.0 36.6 0.4 CB A:ALA66 3.7 25.2 1.0 CA A:ALA66 3.9 25.2 1.0 C32 B:IBQ1087 4.2 35.2 0.6 C22 A:IBQ1087 4.3 37.4 0.4 C34 A:IBQ1087 4.3 36.9 0.4 O A:ALA66 4.7 25.3 1.0 C27 B:IBQ1087 4.7 34.8 0.6 CG1 A:ILE70 4.7 23.4 1.0 C30 B:IBQ1087 4.8 35.7 0.6 C A:ALA66 4.8 24.9 1.0 CD1 A:ILE70 4.9 24.4 1.0 C24 A:IBQ1087 4.9 37.6 0.4

Iodine binding site 2 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ B:I1087 b:57.1 occ:0.63 I01 B:IBQ1087 0.0 57.1 0.6 C35 B:IBQ1087 2.1 31.8 0.6 C33 B:IBQ1087 3.0 31.7 0.6 C36 B:IBQ1087 3.1 31.2 0.6 CB B:ALA66 3.7 27.9 1.0 CA B:ALA66 3.9 26.4 1.0 CD2 B:PHE69 4.1 41.1 1.0 C22 B:IBQ1087 4.4 32.2 0.6 C34 B:IBQ1087 4.4 32.8 0.6 O B:ALA66 4.7 26.0 1.0 CG B:PHE69 4.7 37.2 1.0 CE2 B:PHE69 4.7 43.2 1.0 CB B:PHE69 4.7 29.8 1.0 C B:ALA66 4.8 26.3 1.0 CG1 B:ILE70 4.9 23.9 1.0 C24 B:IBQ1087 4.9 32.3 0.6 N B:ALA66 4.9 25.1 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline


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 A Mycobacterial Atp Synthase Rotor Ring in Complex with Iodo-Bedaquiline within 5.0Å range: probe atom residue distance (Å) B Occ C:I1087 b:67.7 occ:0.41 I01 C:IBQ1087 0.0 67.7 0.4 C35 C:IBQ1087 2.1 34.6 0.4 C33 C:IBQ1087 3.0 34.9 0.4 C36 C:IBQ1087 3.1 34.4 0.4 CB C:ALA66 3.8 24.6 1.0 CA C:ALA66 4.1 25.7 1.0 C22 C:IBQ1087 4.4 35.9 0.4 C34 C:IBQ1087 4.4 34.5 0.4 CG1 C:ILE70 4.8 24.9 1.0 O C:ALA66 4.8 26.4 1.0 C24 C:IBQ1087 4.9 36.0 0.4 CD1 C:ILE70 4.9 23.6 1.0 C C:ALA66 5.0 25.4 1.0

L.Preiss, J.D.Langer, O.Yildiz, A.Koul, T.Meier. Structure of the Mycobacterial Atp Synthase Fo Rotor Ring in Complex with Iodo-Bedaquiline To Be Published.