Chlorine in PDB 2xvn: A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex

The structure of A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex, PDB code: 2xvn 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)	12.00 / 2.35
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	99.985, 99.985, 111.301, 90.00, 90.00, 120.00
R / Rfree (%)	25.897 / 29.861

The binding sites of Chlorine atom in the A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex (pdb code 2xvn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex, PDB code: 2xvn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1338 b:30.0 occ:1.00 O B:GLN49 3.4 12.3 1.0 O B:HOH2093 3.7 30.0 1.0 OG1 B:THR51 3.9 13.7 1.0 N B:THR51 4.0 10.2 1.0 CA B:GLU50 4.1 11.7 1.0 C B:GLN49 4.4 12.5 1.0 CB B:THR51 4.6 12.1 1.0 C B:GLU50 4.6 10.3 1.0 CG B:GLU50 4.8 13.5 1.0 N B:GLU50 4.8 12.0 1.0 OD2 B:ASP329 4.9 2.9 1.0 CA B:THR51 5.0 11.1 1.0 CB B:GLU50 5.0 11.9 1.0

Chlorine binding site 2 out of 2 in the A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A. Fumigatus Chitinase A1 Phenyl-Methylguanylurea Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1339 b:30.0 occ:1.00 N B:ALA254 3.8 6.5 1.0 CA B:ASN251 3.8 11.5 1.0 CB B:ALA254 3.9 4.5 1.0 CB B:ASN251 4.0 10.4 1.0 CB B:ASP253 4.1 8.3 1.0 O B:PHE250 4.1 15.0 1.0 CA B:ALA254 4.4 4.6 1.0 C B:ASN251 4.5 11.4 1.0 C B:ASP253 4.6 7.1 1.0 CA B:ASP253 4.7 8.4 1.0 N B:ASP253 4.7 7.3 1.0 N B:ASN251 4.8 13.2 1.0 C B:PHE250 4.8 14.8 1.0 CG2 B:THR249 4.9 16.9 1.0 O B:ASN251 4.9 12.2 1.0 OD2 B:ASP253 4.9 24.0 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