Chlorine in PDB 3rm9: Amcase in Complex with Compound 3

All present enzymatic activity of Amcase in Complex with Compound 3:
3.2.1.14;

The structure of Amcase in Complex with Compound 3, PDB code: 3rm9 was solved by A.Olland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.773, 89.609, 126.184, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 24.5

The binding sites of Chlorine atom in the Amcase in Complex with Compound 3 (pdb code 3rm9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Amcase in Complex with Compound 3, PDB code: 3rm9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Amcase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Amcase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.3 occ:1.00 CL1 A:6131 0.0 33.3 1.0 C3 A:6131 1.7 33.2 1.0 C4 A:6131 2.7 33.3 1.0 C2 A:6131 2.7 33.1 1.0 CG A:GLU297 3.5 16.3 1.0 O A:HOH489 3.6 25.3 1.0 CD2 A:LEU364 3.6 9.0 1.0 CB A:ALA295 3.8 13.9 1.0 CG2 A:ILE300 3.8 10.8 1.0 NH2 A:ARG35 3.9 10.4 1.0 O A:HOH439 4.0 12.8 1.0 C1 A:6131 4.0 33.0 1.0 C5 A:6131 4.0 33.1 1.0 CD1 A:LEU364 4.0 8.6 1.0 CB A:GLU297 4.3 15.9 1.0 CG A:LEU364 4.5 9.5 1.0 CD A:GLU297 4.5 17.6 1.0 O A:HOH434 4.6 10.8 1.0 C6 A:6131 4.6 33.1 1.0 OE2 A:GLU297 4.6 18.8 1.0 CZ A:ARG35 4.8 11.1 1.0 CB A:ILE300 4.8 12.1 1.0

Chlorine binding site 2 out of 2 in the Amcase in Complex with Compound 3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Amcase in Complex with Compound 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:43.8 occ:1.00 CL1 B:6131 0.0 43.8 1.0 C3 B:6131 1.7 43.7 1.0 C4 B:6131 2.7 43.8 1.0 C2 B:6131 2.7 43.7 1.0 O B:HOH526 3.5 23.2 1.0 CG B:GLU297 3.5 17.3 1.0 CD2 B:LEU364 3.6 10.6 1.0 NH2 B:ARG35 3.7 10.3 1.0 O B:HOH463 3.8 12.9 1.0 CB B:ALA295 3.9 13.7 1.0 C5 B:6131 4.0 43.7 1.0 C1 B:6131 4.0 43.6 1.0 CG2 B:ILE300 4.0 12.9 1.0 CD1 B:LEU364 4.3 9.5 1.0 CB B:GLU297 4.3 15.6 1.0 CD B:GLU297 4.4 19.5 1.0 O B:HOH419 4.5 9.1 1.0 CG B:LEU364 4.6 11.4 1.0 C6 B:6131 4.6 43.6 1.0 CZ B:ARG35 4.6 10.9 1.0 OE2 B:GLU297 4.6 20.9 1.0 CB B:ILE300 4.9 13.4 1.0

D.C.Cole, A.M.Olland, J.Jacob, J.Brooks, M.G.Bursavich, R.Czerwinski, C.Declercq, M.Johnson, D.Joseph-Mccarthy, J.W.Ellingboe, L.Lin, P.Nowak, E.Presman, J.Strand, A.Tam, C.M.M.Williams, S.Yao, D.H.H.Tsao, L.J.Fitz. Identification and Characterization of Acidic Mammalian Chitinase Inhibitors J.Med.Chem. V. 53 6122 2010.
ISSN: ISSN 0022-2623
PubMed: 20666458