Iodine in PDB 6wgy: Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate

All present enzymatic activity of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate:
2.3.3.16;

The structure of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate, PDB code: 6wgy was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.43 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	127.140, 153.370, 100.580, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 22.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 90; Page 10, Binding sites: 91 - 100; Page 11, Binding sites: 101 - 110; Page 12, Binding sites: 111 - 112;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate (pdb code 6wgy). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 112 binding sites of Iodine where determined in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate, PDB code: 6wgy:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:52.7 occ:0.56 O A:HOH510 3.5 44.5 1.0 NH1 A:ARG35 3.5 31.3 1.0 CG D:PRO355 3.6 37.4 1.0 CD D:PRO355 3.9 29.8 1.0 CD A:ARG35 4.1 30.5 1.0 CA A:GLY59 4.3 31.5 1.0 O A:GLY59 4.3 32.7 1.0 CZ A:ARG35 4.5 39.4 1.0 NH2 D:ARG358 4.6 34.2 1.0 NE A:ARG35 4.7 33.2 1.0 O A:GLU21 4.8 33.6 1.0 C A:GLY59 4.9 33.2 1.0 CB D:PRO355 5.0 36.7 1.0

Iodine binding site 2 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:61.6 occ:0.65 CG2 A:VAL262 3.8 45.5 1.0 CB A:SER44 3.9 32.8 1.0 I A:IOD420 3.9 89.9 0.5 N A:SER44 4.0 33.0 1.0 O A:GLU40 4.1 40.8 1.0 CA A:SER44 4.1 35.4 1.0 CG1 A:VAL43 4.2 32.5 1.0 CA A:VAL262 4.2 47.8 1.0 CB A:ALA265 4.3 44.2 1.0 CB A:VAL262 4.4 41.5 1.0 CB A:VAL43 4.5 42.0 1.0 O A:VAL262 4.5 49.7 1.0 C A:VAL43 4.6 36.8 1.0 CG1 A:VAL262 4.7 35.6 1.0 CA A:GLU40 4.8 44.0 1.0 C A:VAL262 4.9 44.9 1.0 C A:GLU40 4.9 38.4 1.0

Iodine binding site 3 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:46.6 occ:0.87 O A:HOH546 3.4 41.1 1.0 NE A:ARG149 3.5 41.8 1.0 O A:SER144 3.8 39.9 1.0 C A:SER144 3.8 38.2 1.0 C A:THR145 3.9 30.0 1.0 O A:HOH553 3.9 56.2 1.0 CA A:THR145 3.9 31.3 1.0 N A:VAL146 4.0 27.8 1.0 N A:THR145 4.0 29.5 1.0 CD A:ARG149 4.1 28.5 1.0 CZ A:ARG149 4.3 42.1 1.0 NH2 A:ARG149 4.3 42.3 1.0 O A:THR145 4.4 35.8 1.0 CA A:SER144 4.5 41.1 1.0 CB A:PRO67 4.5 35.3 1.0 CG2 A:VAL146 4.5 32.2 1.0 CD A:PRO67 4.5 33.4 1.0 O A:CYS143 4.6 52.1 1.0 CG A:PRO67 4.6 38.0 1.0 CA A:VAL146 4.7 28.2 1.0 CG A:ARG149 4.8 29.0 1.0 O A:HOH646 4.8 28.9 1.0 N A:PRO67 4.9 38.1 1.0 O A:HOH675 5.0 39.3 1.0

Iodine binding site 4 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:65.3 occ:0.86 NE A:ARG153 3.5 33.3 1.0 CB A:ALA68 4.0 26.6 1.0 CB A:ARG149 4.0 25.4 1.0 N A:PHE150 4.0 26.5 1.0 NH2 A:ARG153 4.1 39.3 1.0 CB A:SER121 4.1 29.0 1.0 C A:ARG149 4.1 32.9 1.0 CA A:PHE150 4.2 26.7 1.0 CA A:SER121 4.3 28.0 1.0 CZ A:ARG153 4.3 35.0 1.0 O A:ARG149 4.3 33.6 1.0 N A:SER121 4.4 28.5 1.0 CD A:ARG153 4.5 27.2 1.0 O A:HOH549 4.5 32.0 1.0 N A:ALA68 4.7 27.9 1.0 CA A:ARG149 4.8 33.3 1.0 CB A:PHE150 4.8 24.8 1.0 O A:VAL146 4.8 31.9 1.0 OG A:SER121 4.9 31.1 1.0 CB A:ARG153 4.9 28.3 1.0 O A:VAL117 4.9 28.4 1.0 CG2 A:VAL117 5.0 28.5 1.0 CA A:ALA68 5.0 29.4 1.0

Iodine binding site 5 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:44.8 occ:0.53 I A:IOD406 3.2 69.0 0.4 OG1 A:THR325 3.5 35.4 1.0 CA A:ALA322 3.5 29.4 1.0 CB A:ARG81 3.6 19.9 1.0 CA A:ARG81 3.6 30.4 1.0 CB A:THR325 3.7 32.6 1.0 CG A:ARG81 3.7 22.3 1.0 CB A:ALA322 3.8 37.5 1.0 CG2 A:THR325 3.9 27.9 1.0 N A:ALA322 4.1 38.4 1.0 N A:ARG81 4.3 31.3 1.0 CG1 A:VAL84 4.3 22.9 0.5 O A:PRO321 4.5 34.5 1.0 C A:PRO321 4.5 31.9 1.0 CG2 A:ILE203 4.5 29.2 1.0 C A:ALA322 4.6 30.4 1.0 O A:ALA322 4.7 33.8 1.0 C A:ARG81 4.9 22.5 1.0 C A:VAL80 4.9 32.5 1.0

Iodine binding site 6 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


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 A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:69.0 occ:0.36 I A:IOD405 3.2 44.8 0.5 OG1 A:THR325 3.6 35.4 1.0 CA A:SER207 3.8 32.8 1.0 CB A:PRO321 3.9 30.7 1.0 CG A:MET206 3.9 33.4 1.0 CG A:ARG81 4.0 22.3 1.0 O A:MET206 4.0 31.3 1.0 O A:PRO321 4.1 34.5 1.0 N A:SER207 4.1 34.3 1.0 C A:MET206 4.1 31.7 1.0 C A:PRO321 4.1 31.9 1.0 CB A:SER207 4.3 38.8 1.0 CB A:ARG81 4.4 19.9 1.0 N A:ALA322 4.5 38.4 1.0 CA A:PRO321 4.6 35.3 1.0 CB A:MET206 4.6 27.4 1.0 CB A:THR325 4.8 32.6 1.0 CA A:ALA322 4.9 29.4 1.0 O A:ILE203 4.9 28.4 1.0 C A:SER207 4.9 34.4 1.0

Iodine binding site 7 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:49.0 occ:0.68 O A:HOH601 3.5 37.0 1.0 O A:HOH552 3.7 32.8 1.0 CA A:LEU101 3.8 33.7 1.0 N A:LEU101 3.9 29.1 1.0 CA A:GLY192 4.1 29.9 1.0 C A:LEU100 4.2 32.5 1.0 CB A:LEU101 4.3 33.8 1.0 O A:LEU100 4.4 32.4 1.0 CD1 D:LEU210 4.4 37.1 1.0 CD1 A:LEU101 4.4 38.5 1.0 CB A:LEU100 4.5 28.2 1.0 O A:LYS340 4.5 34.7 1.0 O A:HOH628 4.6 30.4 1.0 N A:GLY192 4.6 28.4 1.0 O A:ALA189 4.7 28.7 1.0 CG A:LYS340 4.8 29.4 1.0 CA A:LYS340 4.9 30.8 1.0

Iodine binding site 8 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:46.3 occ:0.74 O A:HOH523 3.3 30.2 1.0 NH2 A:ARG341 3.4 54.9 1.0 O A:HOH694 3.7 55.2 1.0 CA A:ALA106 3.8 32.9 1.0 N A:ALA106 3.9 30.2 1.0 C A:ASP105 3.9 29.6 1.0 O A:ASP105 3.9 33.1 1.0 CB A:ARG109 4.0 35.5 1.0 CB A:ASP105 4.1 40.1 1.0 CG A:ARG109 4.2 35.2 1.0 CB A:ALA106 4.5 30.1 1.0 CD2 A:LEU337 4.6 31.5 1.0 CZ A:ARG341 4.7 49.1 1.0 CA A:ASP105 4.7 31.9 1.0

Iodine binding site 9 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I409 b:43.7 occ:0.75 O A:HOH531 3.2 28.7 0.5 O A:HOH531 3.6 29.5 0.5 NH1 A:ARG114 3.7 30.5 1.0 CG A:GLN111 3.8 22.3 1.0 CD A:ARG114 4.0 27.7 1.0 CE1 A:TYR97 4.2 24.2 1.0 CG A:GLN110 4.3 42.8 1.0 CA A:GLN111 4.4 23.5 1.0 N A:GLN111 4.5 30.4 1.0 CB A:GLN111 4.7 22.2 1.0 C A:GLN110 4.7 25.8 1.0 CZ A:ARG114 4.7 30.3 1.0 CB A:GLN110 4.8 30.7 1.0 OH A:TYR97 4.8 27.5 1.0 NE2 A:GLN111 4.8 34.3 1.0 NE A:ARG114 4.8 28.2 1.0 O A:GLN110 4.8 28.5 1.0 CD A:GLN111 4.9 32.0 1.0 CZ A:TYR97 4.9 25.3 1.0 CD1 A:TYR97 5.0 24.9 1.0

Iodine binding site 10 out of 112 in the Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I410 b:62.6 occ:0.58 O A:HOH639 3.9 45.1 1.0 O A:HOH633 3.9 50.5 1.0 CD1 A:ILE139 4.1 44.4 1.0 CA A:GLY156 4.2 35.4 1.0 CG1 A:VAL135 4.3 28.3 1.0 CD A:PRO136 4.4 33.2 1.0 CG2 A:VAL135 4.4 34.1 1.0 C A:GLY156 4.7 37.8 1.0 O A:GLY156 4.7 44.8 1.0 CB A:VAL135 4.8 35.2 1.0 CA A:VAL135 4.9 41.0 1.0 O A:HOH678 5.0 59.3 1.0

J.Abendroth, J.K.Yano, P.S.Horanyi, D.D.Lorimer, T.E.Edwards. Crystal Structure of A Putative Citrate Synthase 2 From Mycobacterium Bovis in Complex with Citrate To Be Published.