Chlorine in PDB 2xuc: Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor

All present enzymatic activity of Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor:
3.2.1.14;

The structure of Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor, PDB code: 2xuc was solved by C.L.Rush, A.W.Schuttelkopf, R.Hurtado-Guerrero, D.E.Blair, A.F.M.Ibrahim, S.Desvergnes, I.M.Eggleston, D.M.F.Van Aalten, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.64 / 2.30
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	100.039, 100.039, 111.156, 90.00, 90.00, 120.00
R / Rfree (%)	23.3 / 27.7

The binding sites of Chlorine atom in the Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor (pdb code 2xuc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor, PDB code: 2xuc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1341 b:30.0 occ:1.00 CG A:ARG43 3.3 16.6 1.0 N A:ARG43 3.4 17.4 1.0 CB A:ARG43 3.8 15.4 1.0 CD A:ARG43 3.9 14.8 1.0 CD2 A:LEU42 4.0 26.8 1.0 CA A:LEU42 4.0 19.0 1.0 C A:LEU42 4.2 18.4 1.0 CA A:ARG43 4.2 16.4 1.0 CB A:LEU42 4.3 19.3 1.0 CG A:LEU42 4.8 23.1 1.0

Chlorine binding site 2 out of 2 in the Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1342 b:30.0 occ:1.00 OG1 B:THR305 3.2 24.6 1.0 CB B:ASP304 3.4 27.8 1.0 N B:THR305 3.8 24.1 1.0 OD2 B:ASP304 3.9 34.4 1.0 NZ B:LYS260 3.9 18.3 0.0 N B:ASP304 3.9 26.9 1.0 CA B:ASP304 4.0 27.4 1.0 CG B:ASP304 4.1 30.6 1.0 C B:ASP304 4.1 26.6 1.0 CE B:LYS260 4.2 18.5 0.0 CB B:THR305 4.3 22.9 1.0 CA B:TYR302 4.5 25.0 1.0 C B:TYR302 4.5 25.8 1.0 CB B:TYR302 4.6 24.3 1.0 N B:PRO303 4.7 26.4 1.0 CD B:PRO303 4.7 26.6 1.0 CA B:THR305 4.7 22.9 1.0 O B:TYR302 4.8 26.4 1.0 CD1 B:TYR302 4.9 23.4 1.0 O B:ASP304 4.9 27.1 1.0

C.L.Rush, A.W.Schuttelkopf, R.Hurtado-Guerrero, D.E.Blair, A.F.M.Ibrahim, S.Desvergnes, I.M.Eggleston, D.M.F.Van Aalten. Natural Product-Guided Discovery of A Fungal Chitinase Inhibitor. Chem.Biol. V. 17 1275 2010.
ISSN: ISSN 1074-5521
PubMed: 21168763
DOI: 10.1016/J.CHEMBIOL.2010.07.018