Bromine in PDB 3kku: Cruzain in Complex with A Non-Covalent Ligand

All present enzymatic activity of Cruzain in Complex with A Non-Covalent Ligand:
3.4.22.51;

The structure of Cruzain in Complex with A Non-Covalent Ligand, PDB code: 3kku was solved by R.S.Ferreira, O.Eidam, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.67 / 1.28
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.978, 82.978, 101.733, 90.00, 90.00, 120.00
R / Rfree (%)	11.5 / 14.4

The binding sites of Bromine atom in the Cruzain in Complex with A Non-Covalent Ligand (pdb code 3kku). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Cruzain in Complex with A Non-Covalent Ligand, PDB code: 3kku:

Bromine binding site 1 out of 1 in the Cruzain in Complex with A Non-Covalent Ligand


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Cruzain in Complex with A Non-Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Br216 b:11.0 occ:0.70 BRAB A:B95216 0.0 11.0 0.7 CAS A:B95216 1.9 8.9 0.7 CAG A:B95216 2.8 9.4 0.7 CAU A:B95216 2.9 8.1 0.7 OAQ A:B95216 3.1 7.4 0.7 CAM A:B95216 3.3 8.6 0.7 SD A:MET68 3.3 5.7 1.0 CE A:MET68 3.6 7.0 1.0 CB A:ALA138 3.6 6.8 1.0 O A:GLY66 4.0 7.7 1.0 CA A:GLY163 4.1 5.7 1.0 CAC A:B95216 4.1 10.0 0.7 N A:GLY163 4.1 5.3 1.0 CAH A:B95216 4.2 9.9 0.7 CA A:ALA138 4.2 5.5 1.0 CD2 A:LEU67 4.2 12.2 1.0 C A:HIS162 4.3 6.1 1.0 O A:HIS162 4.4 7.8 1.0 CA A:LEU67 4.5 7.1 1.0 CAD A:B95216 4.6 9.9 0.7 N A:MET68 4.7 5.3 1.0 O A:HOH292 4.7 7.7 1.0 CAR A:B95216 4.8 8.5 0.7 CB A:TRP26 4.8 6.9 1.0 N A:ALA138 4.9 5.4 1.0

R.S.Ferreira, A.Simeonov, A.Jadhav, O.Eidam, B.T.Mott, M.J.Keiser, J.H.Mckerrow, D.J.Maloney, J.J.Irwin, B.K.Shoichet. Complementarity Between A Docking and A High-Throughput Screen in Discovering New Cruzain Inhibitors. J.Med.Chem. V. 53 4891 2010.
ISSN: ISSN 0022-2623
PubMed: 20540517
DOI: 10.1021/JM100488W