Iodine in PDB 1s1m: Crystal Structure of E. Coli Ctp Synthetase

All present enzymatic activity of Crystal Structure of E. Coli Ctp Synthetase:
6.3.4.2;

The structure of Crystal Structure of E. Coli Ctp Synthetase, PDB code: 1s1m was solved by J.A.Endrizzi, H.Kim, P.M.Anderson, E.P.Baldwin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	165.507, 106.807, 130.033, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Crystal Structure of E. Coli Ctp Synthetase also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of E. Coli Ctp Synthetase (pdb code 1s1m). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 16 binding sites of Iodine where determined in the Crystal Structure of E. Coli Ctp Synthetase, PDB code: 1s1m:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I801 b:72.2 occ:1.00 N A:LYS239 3.5 41.0 1.0 O A:SER237 3.6 41.5 1.0 CD A:LYS239 3.7 56.8 1.0 CB A:LYS239 3.7 43.1 1.0 CG A:LYS239 3.8 46.8 1.0 OG A:SER237 3.9 51.8 1.0 NE2 A:GLN254 3.9 38.3 1.0 C A:SER237 4.0 40.8 1.0 CB A:ALA215 4.2 49.2 1.0 CA A:LEU238 4.2 37.9 1.0 CA A:LYS239 4.2 40.0 1.0 O A:HOH1065 4.2 72.4 1.0 N A:LEU238 4.3 38.0 1.0 NZ A:LYS239 4.3 81.9 1.0 CB A:SER237 4.3 40.8 1.0 CD1 A:LEU250 4.3 47.4 1.0 C A:LEU238 4.4 42.5 1.0 CE A:LYS239 4.5 86.1 1.0 O A:HOH861 4.5 71.8 1.0 CD2 A:LEU250 4.7 57.1 1.0 CA A:ALA215 4.7 48.7 1.0 CA A:SER237 4.8 39.1 1.0 CG A:LEU250 4.9 45.8 1.0 CB A:LEU250 4.9 38.0 1.0 CD A:GLN254 5.0 56.1 1.0

Iodine binding site 2 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I803 b:72.4 occ:1.00 O A:HOH954 3.3 42.0 1.0 CG A:GLU163 3.7 64.8 1.0 CG A:MET160 3.8 41.1 1.0 O A:HOH886 3.9 80.5 1.0 CD1 A:LEU128 4.0 40.3 1.0 CB A:GLU163 4.1 50.7 1.0 CA A:MET160 4.3 38.7 1.0 CD1 A:ILE164 4.3 50.1 1.0 CG1 A:ILE164 4.3 54.5 1.0 O A:HOH830 4.4 84.1 1.0 CB A:MET160 4.4 39.5 1.0 CD2 A:LEU128 4.5 45.0 1.0 CD A:LYS124 4.5 29.8 1.0 CG A:LEU128 4.7 41.2 1.0 SD A:MET160 4.8 42.7 1.0 CD A:GLU163 4.8 0.0 1.0 O A:MET160 4.8 43.7 1.0 O A:HOH1029 4.9 75.5 1.0

Iodine binding site 3 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I805 b:64.6 occ:0.50 O A:HOH1006 3.3 68.5 1.0 NZ A:LYS233 3.6 0.0 1.0 NZ A:LYS262 3.7 0.0 1.0 CD A:LYS262 3.8 0.0 1.0 CA A:TYR259 3.8 44.2 1.0 N A:TYR259 3.8 41.8 1.0 C A:ASP258 4.0 47.2 1.0 O A:ASP258 4.0 49.4 1.0 CB A:ASP258 4.2 52.5 1.0 CE A:LYS262 4.2 0.0 1.0 CE A:LYS233 4.2 0.0 1.0 CD1 A:TYR259 4.3 58.6 1.0 CB A:TYR259 4.4 47.4 1.0 CB A:LYS262 4.4 49.1 1.0 CG A:LYS262 4.5 71.1 1.0 O A:HOH819 4.6 75.7 1.0 CA A:ASP258 4.7 49.6 1.0 CG A:TYR259 4.9 53.8 1.0

Iodine binding site 4 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I806 b:72.8 occ:0.50 CB A:PRO178 3.4 46.4 1.0 O B:HOH1695 3.4 52.0 1.0 CB B:PRO178 3.4 44.7 1.0 O A:HOH941 3.5 47.8 1.0 O B:HOH1693 3.8 71.3 1.0 CA A:PRO178 3.9 45.1 1.0 CA B:PRO178 3.9 44.5 1.0 CG A:PRO178 4.3 42.6 1.0 N A:TYR179 4.4 59.4 1.0 CG B:PRO178 4.4 43.6 1.0 CD2 A:LEU176 4.5 35.4 1.0 CD2 B:LEU176 4.5 38.9 1.0 C A:PRO178 4.7 53.7 1.0 N B:TYR179 4.7 64.7 1.0 C B:PRO178 4.8 60.8 1.0 N B:PRO178 4.9 43.7 1.0 N A:PRO178 5.0 40.7 1.0

Iodine binding site 5 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I807 b:63.3 occ:0.50 O A:HOH979 2.2 43.0 1.0 N A:LYS189 3.7 40.6 1.0 N A:THR188 3.8 42.3 1.0 CA A:LYS187 3.8 52.4 1.0 CB A:LYS189 3.9 42.7 1.0 CE A:LYS187 3.9 59.1 1.0 CB A:LYS187 4.0 57.4 1.0 OG B:SER14 4.1 60.8 1.0 CD A:LYS187 4.2 62.6 1.0 C A:LYS187 4.2 45.2 1.0 CA A:LYS189 4.3 41.5 1.0 NZ A:LYS187 4.4 61.6 1.0 CE A:LYS189 4.4 73.1 1.0 NZ A:LYS223 4.5 0.0 1.0 OG1 A:THR188 4.5 47.4 1.0 C A:THR188 4.6 44.9 1.0 CA A:THR188 4.7 46.0 1.0 NZ A:LYS189 4.7 99.3 1.0 CG A:LYS187 4.7 69.3 1.0 O A:VAL186 4.8 58.4 1.0 N B:SER14 4.9 39.8 1.0 CG A:LYS189 4.9 45.0 1.0 CB B:SER14 4.9 40.9 1.0 N A:LYS187 5.0 56.4 1.0 CD A:LYS189 5.0 63.0 1.0

Iodine binding site 6 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I812 b:72.8 occ:0.50 O A:HOH860 3.1 37.1 1.0 N A:ASP242 3.4 43.7 1.0 CA A:VAL241 3.6 43.1 1.0 OD1 A:ASP242 3.6 60.5 1.0 O A:HOH856 3.6 57.0 1.0 CG A:ASP242 3.8 56.7 1.0 CB A:VAL241 3.8 41.2 1.0 C A:VAL241 3.9 47.8 1.0 CE A:LYS239 4.0 86.1 1.0 NZ A:LYS246 4.1 38.7 1.0 OD2 A:ASP242 4.1 71.6 1.0 CG1 A:VAL241 4.2 38.6 1.0 CD A:LYS246 4.2 34.2 1.0 CB A:ASP242 4.4 44.0 1.0 O A:ASP240 4.4 57.3 1.0 CA A:ASP242 4.4 43.1 1.0 NZ A:LYS239 4.6 81.9 1.0 N A:VAL241 4.8 51.5 1.0 CE A:LYS246 4.8 32.5 1.0

Iodine binding site 7 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I813 b:69.6 occ:0.40 O A:HOH1021 3.2 69.5 1.0 O A:HOH1019 3.3 63.5 1.0 NE A:ARG466 3.3 40.1 1.0 CG A:GLU64 3.7 49.4 1.0 CG1 A:VAL464 3.7 46.0 1.0 CG A:ARG466 3.8 35.7 1.0 CB A:ALA443 3.8 50.3 1.0 OE2 A:GLU64 4.0 0.0 1.0 CG2 A:THR519 4.0 42.0 1.0 CD A:ARG466 4.1 41.3 1.0 NH2 A:ARG466 4.1 44.2 1.0 CZ A:ARG466 4.2 53.4 1.0 O A:VAL464 4.3 50.5 1.0 CD A:GLU64 4.4 74.3 1.0 C A:VAL464 4.5 48.6 1.0 CB A:VAL464 4.5 47.6 1.0 O A:HOH835 4.6 70.1 1.0 CA A:ALA443 4.6 49.3 1.0 C A:GLU465 4.7 51.1 1.0 CA A:GLU465 4.7 41.7 1.0 N A:GLU465 4.7 44.7 1.0 N A:ARG466 4.9 46.2 1.0 O A:GLU465 4.9 53.5 1.0 CB A:GLU64 4.9 32.6 1.0 CA A:GLU64 5.0 33.4 1.0

Iodine binding site 8 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I814 b:89.6 occ:0.40 O B:HOH1735 2.9 67.0 1.0 CD2 B:HIS193 3.0 68.0 1.0 O B:HOH1674 3.2 41.8 1.0 ND1 A:HIS193 3.5 66.7 1.0 NE2 B:HIS193 3.8 67.9 1.0 O B:PRO190 3.9 41.8 1.0 CA B:SER194 3.9 39.1 1.0 N B:SER194 3.9 47.9 1.0 CG B:HIS193 3.9 63.7 1.0 CB B:SER194 4.1 44.0 1.0 C B:HIS193 4.2 53.2 1.0 N B:VAL12 4.2 46.4 1.0 CA B:VAL12 4.2 38.0 1.0 O B:HIS193 4.3 55.1 1.0 CB B:HIS193 4.4 53.4 1.0 CG A:HIS193 4.4 60.8 1.0 OG B:SER194 4.4 52.1 1.0 CE1 A:HIS193 4.4 65.6 1.0 CB A:HIS193 4.5 48.3 1.0 CG2 B:VAL12 4.7 29.6 1.0 CE1 B:HIS193 4.9 69.4 1.0 CA B:HIS193 4.9 47.7 1.0 O B:HOH1720 5.0 71.2 1.0 I A:IOD816 5.0 90.2 0.5 C B:PRO190 5.0 45.0 1.0 ND1 B:HIS193 5.0 70.1 1.0 CB B:VAL12 5.0 32.4 1.0

Iodine binding site 9 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:I816 b:90.2 occ:0.50 O A:HOH865 3.2 51.8 1.0 O B:HOH1735 3.6 67.0 1.0 CD2 B:HIS193 3.6 68.0 1.0 N A:SER194 3.8 42.3 1.0 O A:HOH938 3.8 49.1 1.0 CA A:SER194 3.8 35.6 1.0 CB A:SER194 4.1 37.5 1.0 O A:PRO190 4.1 39.2 1.0 CA A:VAL12 4.1 35.5 1.0 CG B:HIS193 4.2 63.7 1.0 NE2 B:HIS193 4.2 67.9 1.0 C A:HIS193 4.2 45.0 1.0 N A:VAL12 4.2 41.2 1.0 CB A:HIS193 4.3 48.3 1.0 O B:HOH1720 4.6 71.2 1.0 O A:HIS193 4.6 45.2 1.0 CG2 A:VAL12 4.6 29.3 1.0 CB B:HIS193 4.7 53.4 1.0 OG A:SER194 4.7 33.2 1.0 CA A:HIS193 4.9 43.1 1.0 CB A:VAL12 4.9 35.2 1.0 CE1 B:HIS193 4.9 69.4 1.0 I A:IOD814 5.0 89.6 0.4 ND1 B:HIS193 5.0 70.1 1.0

Iodine binding site 10 out of 16 in the Crystal Structure of E. Coli Ctp Synthetase


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 E. Coli Ctp Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ B:I802 b:69.8 occ:1.00 N B:LYS239 3.6 44.9 1.0 O B:SER237 3.7 47.7 1.0 CB B:LYS239 3.7 44.8 1.0 CG B:LYS239 3.9 58.2 1.0 OG B:SER237 3.9 54.7 1.0 NE2 B:GLN254 3.9 46.4 1.0 CD B:LYS239 4.1 65.7 1.0 C B:SER237 4.1 51.4 1.0 O B:HOH1793 4.3 89.2 1.0 CA B:LYS239 4.3 45.9 1.0 CE B:LYS239 4.3 66.9 1.0 CB B:SER237 4.4 45.8 1.0 CA B:LEU238 4.4 39.4 1.0 CB B:ALA215 4.4 55.4 1.0 O B:HOH1879 4.4 91.0 1.0 NZ B:LYS239 4.4 83.3 1.0 N B:LEU238 4.5 42.6 1.0 CD1 B:LEU250 4.5 47.4 1.0 C B:LEU238 4.5 45.3 1.0 CA B:ALA215 4.7 53.2 1.0 CB B:LEU250 4.7 40.7 1.0 CD B:GLN254 4.8 56.8 1.0 CD2 B:LEU250 4.8 53.3 1.0 CA B:SER237 4.9 48.5 1.0 CG B:LEU250 5.0 45.1 1.0

J.A.Endrizzi, H.Kim, P.M.Anderson, E.P.Baldwin. Crystal Structure of Escherichia Coli Cytidine Triphosphate Synthetase, A Nucleotide-Regulated Glutamine Amidotransferase/Atp-Dependent Amidoligase Fusion Protein and Homologue of Anticancer and Antiparasitic Drug Targets Biochemistry V. 43 6447 2004.
ISSN: ISSN 0006-2960
PubMed: 15157079
DOI: 10.1021/BI0496945