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

Enzymatic activity of Amcase in Complex with Compound 1

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

Protein crystallography data

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

Bromine Binding Sites:

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 3rm4

Go back to Bromine Binding Sites List in 3rm4
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 3rm4

Go back to Bromine Binding Sites List in 3rm4
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

Reference:

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
Page generated: Sat Dec 12 02:15:13 2020

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