Chlorine in PDB 3mmx: Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3

All present enzymatic activity of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3:
2.7.7.18;

The structure of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3, PDB code: 3mmx was solved by N.Huang, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.93 / 2.55
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	295.151, 46.446, 114.952, 90.00, 91.42, 90.00
R / Rfree (%)	22.1 / 26.3

The structure of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 also contains other interesting chemical elements:

Potassium

(K)

9 atoms

The binding sites of Chlorine atom in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 (pdb code 3mmx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3, PDB code: 3mmx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl191 b:60.2 occ:1.00 CLAE B:KJZ191 0.0 60.2 1.0 CAZ B:KJZ191 1.7 54.4 1.0 CAL B:KJZ191 2.7 52.7 1.0 CBB B:KJZ191 2.7 51.7 1.0 NAV B:KJZ191 3.1 50.6 1.0 CAX B:KJZ191 3.3 45.8 1.0 OAB B:KJZ191 3.7 44.9 1.0 CG C:LYS115 3.7 59.5 1.0 CD1 B:TYR84 3.9 37.3 1.0 O C:LYS115 3.9 42.5 1.0 CAG B:KJZ191 4.0 52.3 1.0 CAN B:KJZ191 4.0 49.5 1.0 CE1 B:TYR84 4.2 38.0 1.0 CB C:LYS115 4.2 47.8 1.0 CAR B:KJZ191 4.3 43.8 1.0 CA C:LYS115 4.3 49.3 1.0 O B:SER83 4.3 46.4 1.0 CAH B:KJZ191 4.5 51.9 1.0 C C:LYS115 4.5 42.5 1.0 CA B:TYR84 4.8 37.7 1.0 CD C:LYS115 4.9 62.3 1.0

Chlorine binding site 2 out of 2 in the Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bacillus Anthracis Nadd (Banadd) in Complex with Compound 1_02_3 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl191 b:80.9 occ:1.00 CLAE D:KJZ191 0.0 80.9 1.0 CAZ D:KJZ191 1.7 74.7 1.0 CAL D:KJZ191 2.7 74.7 1.0 CBB D:KJZ191 2.7 72.5 1.0 NAV D:KJZ191 3.1 68.6 1.0 CAX D:KJZ191 3.5 62.9 1.0 O D:LYS115 3.9 49.0 1.0 CG D:LYS115 3.9 56.5 1.0 CD2 A:TYR84 4.0 50.1 1.0 CAG D:KJZ191 4.0 74.1 1.0 CAN D:KJZ191 4.1 72.5 1.0 CE2 A:TYR84 4.1 50.4 1.0 OAB D:KJZ191 4.1 61.5 1.0 CB D:LYS115 4.3 50.0 1.0 CAR D:KJZ191 4.3 58.6 1.0 CA D:LYS115 4.3 53.4 1.0 O D:HOH207 4.4 38.2 1.0 C D:LYS115 4.5 49.9 1.0 CAH D:KJZ191 4.6 73.4 1.0

N.Huang, R.Kolhatkar, Y.Eyobo, L.Sorci, I.Rodionova, A.L.Osterman, A.D.Mackerell, H.Zhang. Complexes of Bacterial Nicotinate Mononucleotide Adenylyltransferase with Inhibitors: Implication For Structure-Based Drug Design and Improvement. J.Med.Chem. V. 53 5229 2010.
ISSN: ISSN 0022-2623
PubMed: 20578699
DOI: 10.1021/JM100377F