Chlorine in PDB 3mlb: Banadd in Complex with Inhibitor 1_02_1

All present enzymatic activity of Banadd in Complex with Inhibitor 1_02_1:
2.7.7.18;

The structure of Banadd in Complex with Inhibitor 1_02_1, PDB code: 3mlb was solved by N.Huang, H.Zhang, Y.Eyobo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.85 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	88.344, 96.639, 44.132, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.1

The structure of Banadd in Complex with Inhibitor 1_02_1 also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Banadd in Complex with Inhibitor 1_02_1 (pdb code 3mlb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Banadd in Complex with Inhibitor 1_02_1, PDB code: 3mlb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Banadd in Complex with Inhibitor 1_02_1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Banadd in Complex with Inhibitor 1_02_1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl192 b:40.3 occ:1.00 CLAE A:LJZ192 0.0 40.3 1.0 CBK A:LJZ192 1.7 28.1 1.0 CAM A:LJZ192 2.7 27.7 1.0 CBM A:LJZ192 2.8 23.3 1.0 NBC A:LJZ192 3.2 22.8 1.0 CBG A:LJZ192 3.3 19.1 1.0 OAC A:LJZ192 3.3 21.6 1.0 O B:HOH306 3.5 42.0 1.0 CE1 B:TYR112 3.5 17.8 1.0 O B:HOH234 3.6 31.5 1.0 OH B:TYR112 3.6 24.7 1.0 O B:HOH304 3.7 33.9 1.0 O B:HOH270 3.7 30.6 1.0 CE A:MET109 3.8 24.8 1.0 CZ B:TYR112 3.9 16.4 1.0 CAI A:LJZ192 4.0 28.3 1.0 CAO A:LJZ192 4.1 23.6 1.0 O B:HOH338 4.2 33.7 1.0 N A:GLY106 4.3 15.4 1.0 CG A:MET109 4.4 22.9 1.0 CD1 B:TYR112 4.5 19.2 1.0 CA A:GLY106 4.6 16.6 1.0 CAW A:LJZ192 4.6 17.1 1.0 CAK A:LJZ192 4.6 20.6 1.0 O B:HOH264 4.7 37.2 1.0 SD A:MET109 5.0 24.6 1.0 O B:ASP108 5.0 22.9 1.0

Chlorine binding site 2 out of 2 in the Banadd in Complex with Inhibitor 1_02_1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Banadd in Complex with Inhibitor 1_02_1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl192 b:48.6 occ:1.00 CLAF A:LJZ192 0.0 48.6 1.0 CBL A:LJZ192 1.7 29.7 1.0 CAN A:LJZ192 2.7 29.8 1.0 CBN A:LJZ192 2.8 33.3 1.0 OAD A:LJZ192 3.1 25.3 1.0 NBD A:LJZ192 3.1 30.1 1.0 O A:HOH345 3.1 45.5 1.0 CBH A:LJZ192 3.1 26.3 1.0 CE1 A:TYR112 3.6 18.9 1.0 CE B:MET109 3.7 30.5 1.0 O A:HOH339 3.9 29.9 1.0 OH A:TYR112 4.0 17.9 1.0 CAJ A:LJZ192 4.0 33.4 1.0 CAP A:LJZ192 4.0 26.6 1.0 N B:GLY106 4.2 19.9 1.0 CZ A:TYR112 4.2 16.1 1.0 CG B:MET109 4.3 25.6 1.0 CA B:GLY106 4.4 22.9 1.0 CAX A:LJZ192 4.5 22.1 1.0 CD1 A:TYR112 4.5 17.2 1.0 CAL A:LJZ192 4.5 34.7 1.0 O A:HOH312 4.7 50.1 1.0 CB A:ASP108 4.9 16.9 1.0 SD B:MET109 4.9 26.2 1.0 O A:ASP108 4.9 20.8 1.0 CAV A:LJZ192 4.9 21.8 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