Bromine in PDB 3zj8: Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2

All present enzymatic activity of Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2:
3.2.1.105;

The structure of Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2, PDB code: 3zj8 was solved by L.Xia, H.Lin, S.Panjikar, M.Ruppert, A.Castiglia, C.Rajendran, M.Wang, H.Schuebel, H.Warzecha, V.Jaeger, J.Stoeckigt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.01
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	159.107, 159.107, 102.995, 90.00, 90.00, 90.00
R / Rfree (%)	20.21 / 23.743

The binding sites of Bromine atom in the Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2 (pdb code 3zj8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2, PDB code: 3zj8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:63.7 occ:0.65 BR A:LR11001 0.0 63.7 0.7 CAM A:LR11001 1.9 65.3 1.0 CAG A:LR11001 2.9 60.9 1.0 CAF A:LR11001 2.9 63.0 1.0 CAI A:LR11001 4.2 57.5 1.0 CZ2 A:TRP388 4.2 42.9 1.0 CAH A:LR11001 4.2 60.1 1.0 CE2 A:TRP388 4.4 43.7 1.0 CH2 A:TRP388 4.6 40.6 1.0 CAN A:LR11001 4.7 57.8 1.0 ND2 A:ASN214 4.7 38.6 1.0 NE1 A:TRP388 4.7 43.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Strictosidine Glucosidase in Complex with Inhibitor-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1001 b:64.3 occ:0.61 BR B:LR11001 0.0 64.3 0.6 CAM B:LR11001 2.0 56.9 1.0 CAG B:LR11001 2.9 50.5 1.0 CAF B:LR11001 2.9 57.5 1.0 CZ2 B:TRP388 4.0 44.9 1.0 CE2 B:TRP388 4.2 45.5 1.0 CAI B:LR11001 4.2 49.3 1.0 CAH B:LR11001 4.3 58.6 1.0 NE1 B:TRP388 4.4 45.1 1.0 CH2 B:TRP388 4.5 43.0 1.0 CAN B:LR11001 4.8 56.1 1.0 CD2 B:TRP388 4.8 44.2 1.0

L.Xia, H.Lin, S.Panjikar, M.Ruppert, A.Castiglia, C.Rajendran, M.Wang, H.Schuebel, H.Warzecha, V.Jaeger, J.Stoeckigt. X-Ray Ligand Structures of Aminocyclopentitols with Beta-Glucosidases Unveil Their Inhibitory Mechanism To Be Published.