Fluorine in PDB 3i06: Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile

All present enzymatic activity of Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile:
3.4.22.51;

The structure of Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile, PDB code: 3i06 was solved by R.S.Ferreira, B.K.Shoichet, J.H.Mckerrow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.48 / 1.10
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	82.967, 82.967, 101.895, 90.00, 90.00, 120.00
R / Rfree (%)	11.9 / 14.2

The binding sites of Fluorine atom in the Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile (pdb code 3i06). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile, PDB code: 3i06:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:F220 b:9.3 occ:1.00 FAE A:QL2220 0.0 9.3 1.0 CAT A:QL2220 1.3 8.4 1.0 CAJ A:QL2220 2.3 7.3 1.0 CAI A:QL2220 2.3 9.1 1.0 SD A:MET68 3.1 5.5 1.0 CA A:GLY163 3.2 6.0 1.0 N A:GLY163 3.2 6.1 1.0 C A:HIS162 3.4 6.8 1.0 O A:HIS162 3.5 7.7 1.0 CAU A:QL2220 3.5 9.2 1.0 CB A:TRP26 3.6 5.8 1.0 CAV A:QL2220 3.6 8.4 1.0 CA A:TRP26 3.7 5.6 1.0 CE A:MET68 3.7 7.2 1.0 O A:GLY66 3.9 7.5 1.0 CAK A:QL2220 4.1 9.5 1.0 N A:TRP26 4.2 5.6 1.0 SG A:CYS25 4.3 6.2 1.0 CA A:HIS162 4.3 6.8 0.1 CA A:HIS162 4.4 6.0 0.9 C A:GLY163 4.5 5.5 1.0 FAF A:QL2220 4.7 12.6 1.0 N1 A:QL2220 4.8 7.7 1.0 N6 A:QL2220 4.8 8.8 1.0 N A:HIS162 4.8 6.4 1.0 C A:GLY66 4.8 6.2 1.0 CA A:LEU67 4.8 6.2 1.0 CG A:MET68 4.8 5.6 1.0 C A:CYS25 4.9 5.6 1.0 N A:MET68 4.9 5.5 1.0 CG A:TRP26 4.9 5.5 1.0 CB A:ALA138 4.9 7.1 1.0 CA A:ALA138 5.0 6.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cruzain Covalently Bound to A Purine Nitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:F220 b:12.6 occ:1.00 FAF A:QL2220 0.0 12.6 1.0 CAU A:QL2220 1.4 9.2 1.0 CAI A:QL2220 2.3 9.1 1.0 CAK A:QL2220 2.3 9.5 1.0 CB A:LEU160 3.3 8.8 1.0 O A:HOH369 3.4 21.8 0.5 CD2 A:LEU67 3.4 11.1 1.0 CAT A:QL2220 3.6 8.4 1.0 CAV A:QL2220 3.6 8.4 1.0 O A:HOH511 3.8 16.4 1.0 O A:HOH315 3.8 24.7 1.0 CB A:ALA138 3.9 7.1 1.0 O A:LEU160 4.0 10.8 1.0 C A:LEU160 4.0 8.8 1.0 CAJ A:QL2220 4.1 7.3 1.0 CD1 A:LEU160 4.2 11.7 1.0 CA A:LEU160 4.3 8.4 1.0 OE2 A:GLU208 4.3 13.0 1.0 CG A:LEU160 4.3 9.3 1.0 N A:ASP161 4.4 7.2 1.0 O A:HOH377 4.5 16.0 1.0 FAE A:QL2220 4.7 9.3 1.0 N6 A:QL2220 4.7 8.8 1.0 O A:HIS162 4.8 7.7 1.0 CG A:LEU67 5.0 9.0 1.0 CD A:GLU208 5.0 9.5 1.0 CA A:ASP161 5.0 8.0 1.0 N A:HIS162 5.0 6.4 1.0

B.T.Mott, R.S.Ferreira, A.Simeonov, A.Jadhav, K.K.Ang, W.Leister, M.Shen, J.T.Silveira, P.S.Doyle, M.R.Arkin, J.H.Mckerrow, J.Inglese, C.P.Austin, C.J.Thomas, B.K.Shoichet, D.J.Maloney. Identification and Optimization of Inhibitors of Trypanosomal Cysteine Proteases: Cruzain, Rhodesain, and Tbcatb. J.Med.Chem. V. 53 52 2010.
ISSN: ISSN 0022-2623
PubMed: 19908842
DOI: 10.1021/JM901069A