Bromine in PDB 3rm4: Amcase in Complex with Compound 1

All present enzymatic activity of Amcase in Complex with Compound 1:
3.2.1.14;

The structure of Amcase in Complex with Compound 1, PDB code: 3rm4 was solved by A.Olland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.92 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.498, 89.371, 126.991, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 23

The binding sites of Bromine atom in the Amcase in Complex with Compound 1 (pdb code 3rm4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Amcase in Complex with Compound 1, PDB code: 3rm4:
Jump to Bromine binding site number: 1; 2;

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Amcase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:22.1 occ:1.00 BR1 A:3RM1 0.0 22.1 1.0 C3 A:3RM1 1.9 17.5 1.0 C2 A:3RM1 2.8 16.0 1.0 C4 A:3RM1 2.9 16.3 1.0 CB A:ALA295 3.6 10.9 1.0 CD2 A:LEU364 3.7 9.4 1.0 CG2 A:ILE300 3.9 12.2 1.0 CB A:GLU297 4.1 12.8 1.0 C1 A:3RM1 4.2 14.6 1.0 C5 A:3RM1 4.2 14.6 1.0 CD1 A:LEU364 4.3 10.6 1.0 N A:ALA302 4.3 9.9 1.0 O A:HOH514 4.5 39.7 1.0 CG A:GLU297 4.5 14.1 1.0 O A:HOH585 4.6 13.5 1.0 CG A:LEU364 4.6 9.9 1.0 NH2 A:ARG35 4.6 7.5 1.0 O A:HOH423 4.6 10.8 1.0 CB A:ALA302 4.7 10.2 1.0 CA A:ALA302 4.7 10.0 1.0 C6 A:3RM1 4.7 14.3 1.0 CB A:ILE300 4.7 11.8 1.0 O A:HOH531 4.8 9.9 1.0 C A:TRP301 4.9 9.9 1.0 O A:ILE300 4.9 12.2 1.0 CA A:ALA295 5.0 12.0 1.0

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Amcase in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:22.1 occ:1.00 BR1 B:3RM1 0.0 22.1 1.0 C3 B:3RM1 1.9 17.4 1.0 C2 B:3RM1 2.8 15.4 1.0 C4 B:3RM1 2.9 16.4 1.0 CB B:ALA295 3.5 11.6 1.0 CD2 B:LEU364 3.7 10.4 1.0 CG2 B:ILE300 3.8 10.4 1.0 C1 B:3RM1 4.1 15.2 1.0 CB B:GLU297 4.2 13.5 1.0 C5 B:3RM1 4.2 15.2 1.0 N B:ALA302 4.2 9.5 1.0 CD1 B:LEU364 4.3 11.3 1.0 CB B:ILE300 4.5 9.9 1.0 O B:ILE300 4.6 9.5 1.0 CA B:ALA302 4.6 9.2 1.0 O B:HOH488 4.6 9.2 1.0 C B:TRP301 4.6 8.9 1.0 O B:HOH623 4.6 18.2 1.0 CG B:LEU364 4.6 10.1 1.0 C6 B:3RM1 4.7 15.0 1.0 CB B:ALA302 4.7 9.5 1.0 CG B:GLU297 4.7 14.8 1.0 O B:HOH493 4.8 11.0 1.0 C B:ILE300 4.8 9.6 1.0 CB B:TYR267 4.8 8.9 1.0 OE1 B:GLU305 4.9 8.5 1.0 NH2 B:ARG35 5.0 11.6 1.0 CA B:ALA295 5.0 12.7 1.0 O B:HOH626 5.0 22.0 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