Calcium in PDB 3hfj: Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443

The structure of Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443, PDB code: 3hfj was solved by H.Zhang, N.Huang, Y.Eyobo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.02
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.968, 97.679, 44.923, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 25.5

The structure of Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Calcium atom in the Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443 (pdb code 3hfj). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443, PDB code: 3hfj:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:49.4 occ:1.00 O A:HOH206 2.3 40.3 1.0 O A:HOH355 2.3 32.0 1.0 O A:HOH329 2.4 33.4 1.0 OE2 A:GLU188 2.5 33.6 1.0 OE1 A:GLU182 2.6 38.5 1.0 CD A:GLU188 3.5 35.1 1.0 CG A:GLU188 3.8 33.6 1.0 CD A:GLU182 3.8 37.2 1.0 O A:GLU182 4.2 29.7 1.0 CA A:GLU182 4.3 29.3 1.0 CA A:GLY185 4.4 28.0 1.0 OE2 A:GLU182 4.5 40.2 1.0 O A:LEU186 4.6 26.6 1.0 OE1 A:GLU188 4.6 36.9 1.0 CD A:LYS166 4.7 41.5 1.0 C A:GLU182 4.7 29.6 1.0 O A:ILE181 4.7 27.1 1.0 O A:TYR163 4.8 30.6 1.0 CB A:GLU182 4.9 29.7 1.0 NZ A:LYS166 4.9 44.5 1.0 C A:GLY185 4.9 27.6 1.0 CG A:GLU182 4.9 32.8 1.0

Calcium binding site 2 out of 3 in the Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:55.6 occ:1.00 OE1 A:GLU188 3.0 36.9 1.0 CD A:GLU188 4.0 35.1 1.0 CB A:GLU188 4.3 32.8 1.0 NZ A:LYS166 4.6 44.5 1.0 OE2 A:GLU188 4.7 33.6 1.0 CG A:GLU188 4.7 33.6 1.0

Calcium binding site 3 out of 3 in the Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Bacillus Anthracis Nicotinate Mononucleotide Adenylytransferase (Nadd) in Complex with Inhibitor Cid 3289443 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:36.8 occ:1.00 O B:HOH244 2.3 29.5 1.0 O B:HOH205 2.3 30.8 1.0 O B:HOH287 2.4 27.1 1.0 OE1 B:GLU182 2.4 30.7 1.0 OE1 B:GLU188 2.6 40.9 1.0 O B:HOH301 2.7 36.9 1.0 CD B:GLU188 3.6 40.5 1.0 CD B:GLU182 3.6 29.8 1.0 CA B:GLU182 4.1 27.6 1.0 O B:GLU182 4.3 29.0 1.0 OE2 B:GLU188 4.3 44.3 1.0 OE2 B:GLU182 4.3 30.5 1.0 O B:HOH282 4.3 27.9 1.0 CG B:GLU188 4.6 40.8 1.0 O B:HOH302 4.6 42.4 1.0 O B:ILE181 4.6 25.4 1.0 O B:TYR163 4.6 26.1 1.0 CB B:GLU182 4.7 27.5 1.0 C B:GLU182 4.7 28.0 1.0 O B:LEU186 4.7 28.9 1.0 CG B:GLU182 4.7 27.8 1.0 CB B:GLU188 4.7 39.4 1.0 CA B:GLY185 4.8 29.0 1.0 CD2 B:TYR163 4.9 26.5 1.0 N B:GLU182 5.0 26.1 1.0

L.Sorci, Y.Pan, Y.Eyobo, I.Rodionova, N.Huang, O.Kurnasov, S.Zhong, A.D.Mackerell, H.Zhang, A.L.Osterman. Targeting Nad Biosynthesis in Bacterial Pathogens: Structure-Based Development of Inhibitors of Nicotinate Mononucleotide Adenylyltransferase Nadd. Chem.Biol. V. 16 849 2009.
ISSN: ISSN 1074-5521
PubMed: 19716475
DOI: 10.1016/J.CHEMBIOL.2009.07.006