Titanium in PDB 7nyp: Monomeric Acetyl-Coa Synthase in Closed Conformation

All present enzymatic activity of Monomeric Acetyl-Coa Synthase in Closed Conformation:
2.3.1.169;

The structure of Monomeric Acetyl-Coa Synthase in Closed Conformation, PDB code: 7nyp was solved by J.Kreibich, J.H.Jeoung, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.43 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.95, 99.478, 238.289, 90, 90, 90
R / Rfree (%)	19.9 / 24.4

The structure of Monomeric Acetyl-Coa Synthase in Closed Conformation also contains other interesting chemical elements:

Nickel	(Ni)	4 atoms
Iron	(Fe)	8 atoms

The binding sites of Titanium atom in the Monomeric Acetyl-Coa Synthase in Closed Conformation (pdb code 7nyp). This binding sites where shown within 5.0 Angstroms radius around Titanium atom.
In total 2 binding sites of Titanium where determined in the Monomeric Acetyl-Coa Synthase in Closed Conformation, PDB code: 7nyp:
Jump to Titanium binding site number: 1; 2;

Titanium binding site 1 out of 2 in the Monomeric Acetyl-Coa Synthase in Closed Conformation


Mono view


Stereo pair view

A full contact list of Titanium with other atoms in the Ti binding site number 1 of Monomeric Acetyl-Coa Synthase in Closed Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:Ti805 b:107.6 occ:1.00 TI1 B:UW8805 0.0 107.6 1.0 O9 B:UW8805 1.8 102.6 1.0 O16 B:UW8805 1.8 96.8 1.0 O2 B:UW8805 1.9 108.8 1.0 O1 B:UW8805 2.0 102.7 1.0 O8 B:UW8805 2.0 88.4 1.0 O15 B:UW8805 2.1 99.3 1.0 C7 B:UW8805 2.7 102.5 1.0 C8 B:UW8805 2.7 108.1 1.0 C14 B:UW8805 2.8 100.6 1.0 C1 B:UW8805 2.8 98.2 1.0 C2 B:UW8805 2.9 107.6 1.0 H9A B:UW8805 2.9 129.3 1.0 C13 B:UW8805 2.9 103.4 1.0 C9 B:UW8805 3.3 107.7 1.0 H15A B:UW8805 3.5 115.4 1.0 HZ1 B:LYS338 3.5 114.2 1.0 O5 B:UW8805 3.5 93.7 1.0 C3 B:UW8805 3.7 106.1 1.0 O10 B:UW8805 3.7 99.0 1.0 C17 B:UW8805 3.8 103.2 1.0 C4 B:UW8805 3.8 92.5 1.0 C15 B:UW8805 3.8 96.1 1.0 C18 B:UW8805 3.8 103.3 1.0 O21 B:UW8805 3.8 101.1 1.0 H3A B:UW8805 3.9 127.4 1.0 H9B B:UW8805 3.9 129.3 1.0 C11 B:UW8805 4.0 105.5 1.0 O3 B:UW8805 4.0 86.4 1.0 C5 B:UW8805 4.0 104.0 1.0 O17 B:UW8805 4.1 102.3 1.0 H15B B:UW8805 4.1 115.4 1.0 O14 B:UW8805 4.2 89.2 1.0 H17A B:UW8805 4.2 123.9 1.0 C12 B:UW8805 4.2 97.6 1.0 C6 B:UW8805 4.3 101.8 1.0 H5B B:UW8805 4.3 124.9 1.0 NZ B:LYS338 4.3 95.1 1.0 O20 B:UW8805 4.4 93.9 1.0 HZ3 B:LYS338 4.5 114.2 1.0 H11A B:UW8805 4.5 126.7 1.0 O7 B:UW8805 4.5 107.0 1.0 C10 B:UW8805 4.5 113.4 1.0 O4 B:UW8805 4.6 83.7 1.0 H17B B:UW8805 4.7 123.9 1.0 C16' B:UW8805 4.7 99.8 1.0 H11B B:UW8805 4.7 126.7 1.0 H3B B:UW8805 4.7 127.4 1.0 O11 B:UW8805 4.8 113.4 1.0 HZ2 B:LYS338 4.8 114.2 1.0 O6 B:UW8805 4.8 103.9 1.0 H5A B:UW8805 4.9 124.9 1.0

Titanium binding site 2 out of 2 in the Monomeric Acetyl-Coa Synthase in Closed Conformation


Mono view


Stereo pair view

A full contact list of Titanium with other atoms in the Ti binding site number 2 of Monomeric Acetyl-Coa Synthase in Closed Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:Ti806 b:107.4 occ:1.00 TI1 B:UW8806 0.0 107.4 1.0 O9 B:UW8806 1.9 87.0 1.0 O2 B:UW8806 1.9 94.3 1.0 O16 B:UW8806 1.9 97.6 1.0 O1 B:UW8806 2.0 94.6 1.0 O15 B:UW8806 2.1 102.6 1.0 O8 B:UW8806 2.1 94.0 1.0 C1 B:UW8806 2.8 93.9 1.0 C2 B:UW8806 2.8 88.6 1.0 C13 B:UW8806 2.9 100.5 1.0 HZ3 B:LYS49 2.9 111.0 1.0 HZ1 B:LYS49 2.9 111.0 1.0 C8 B:UW8806 3.0 96.0 1.0 C14 B:UW8806 3.0 103.5 1.0 C7 B:UW8806 3.0 95.1 1.0 HZ2 B:LYS49 3.0 111.0 1.0 C4 B:UW8806 3.0 88.7 1.0 HZ1 A:LYS49 3.1 95.1 1.0 NZ B:LYS49 3.1 92.4 1.0 O4 B:UW8806 3.2 77.7 1.0 C3 B:UW8806 3.3 92.1 1.0 O5 B:UW8806 3.4 82.0 1.0 H3A B:UW8806 3.4 110.6 1.0 HZ3 A:LYS49 3.5 95.1 1.0 H11A B:UW8806 3.7 115.4 1.0 NZ A:LYS49 3.7 79.2 1.0 H17B B:UW8806 3.7 126.4 1.0 C11 B:UW8806 3.8 96.1 1.0 O17 B:UW8806 3.9 101.9 1.0 O3 B:UW8806 3.9 96.1 1.0 C17 B:UW8806 3.9 105.2 1.0 H15A B:UW8806 4.0 133.4 1.0 HZ2 A:LYS49 4.0 95.1 1.0 H11B B:UW8806 4.0 115.4 1.0 C9 B:UW8806 4.1 98.4 1.0 C15 B:UW8806 4.1 111.1 1.0 H9A B:UW8806 4.1 118.2 1.0 O10 B:UW8806 4.1 94.1 1.0 C5 B:UW8806 4.2 82.0 1.0 O12 B:UW8806 4.2 99.7 1.0 H3B B:UW8806 4.3 110.6 1.0 HE3 A:LYS123 4.4 87.9 1.0 H5A B:UW8806 4.5 98.5 1.0 HZ1 B:LYS123 4.5 102.1 1.0 C10 B:UW8806 4.6 101.6 1.0 CE B:LYS49 4.6 72.9 1.0 C16' B:UW8806 4.6 118.0 1.0 H15B B:UW8806 4.7 133.4 1.0 H17A B:UW8806 4.8 126.4 1.0 C6 B:UW8806 4.8 78.7 1.0 C18 B:UW8806 4.8 105.1 1.0 O6 B:UW8806 4.8 74.7 1.0 HE2 A:LYS49 4.9 84.6 1.0 H5B B:UW8806 4.9 98.5 1.0 CE A:LYS49 4.9 70.4 1.0 HE2 B:LYS49 5.0 87.6 1.0 H9B B:UW8806 5.0 118.2 1.0 HD2 B:LYS49 5.0 78.5 1.0

J.Kreibich, J.H.Jeoung, H.Dobbek. Ligand Binding at the Ni,Ni-[4FE-4S] Cluster of Acetyl-Coa Synthase To Be Published.