Iodine in PDB 2va5: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C, PDB code: 2va5 was solved by P.D.Edwards, J.S.Albert, M.Sylvester, D.Aharony, D.Andisik, O.Callaghan, J.B.Campbell, R.A.Carr, G.Chessari, M.Congreve, M.Frederickson, R.H.A.Folmer, S.Geschwindner, G.Koether, K.Kolmodin, J.Krumrine, R.C.Mauger, C.W.Murray, L.Olsson, S.Patel, N.Spear, G.Tian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.07 / 2.75
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.138, 102.138, 168.258, 90.00, 90.00, 120.00
R / Rfree (%)	22.8 / 31.9

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C (pdb code 2va5). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C, PDB code: 2va5:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1387 b:58.6 occ:0.75 OG A:SER105 3.6 30.8 1.0 CA A:GLU104 3.7 36.5 1.0 N A:GLU104 3.8 33.0 1.0 C A:GLU104 3.8 34.2 1.0 ND1 A:HIS45 3.8 31.1 1.0 N A:SER105 3.8 32.9 1.0 C A:THR103 3.8 29.1 1.0 O A:THR103 4.0 28.8 1.0 CB A:SER105 4.1 31.0 1.0 CB A:HIS45 4.3 29.7 1.0 CE2 A:PHE109 4.3 22.0 1.0 O A:GLU104 4.4 35.2 1.0 CG2 A:ILE102 4.4 18.5 1.0 CG A:HIS45 4.5 31.8 1.0 CA A:THR103 4.5 24.6 1.0 CA A:SER105 4.6 32.8 1.0 N A:THR103 4.7 21.1 1.0 O A:ILE102 4.7 24.5 1.0 CE1 A:HIS45 4.8 26.3 1.0 CD2 A:PHE109 4.9 20.4 1.0 C A:ILE102 4.9 21.7 1.0

Iodine binding site 2 out of 2 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 8C within 5.0Å range: probe atom residue distance (Å) B Occ A:I1388 b:81.6 occ:0.40 N A:LYS107 3.5 38.6 1.0 CA A:LYS107 4.1 40.1 1.0 CE2 A:PHE47 4.3 43.7 1.0 CE1 A:HIS45 4.4 26.3 1.0 C A:ASP106 4.5 39.0 1.0 NE2 A:HIS45 4.6 29.2 1.0 CA A:ASP106 4.6 39.3 1.0 CG A:LYS107 4.7 45.2 1.0 OD1 A:ASP106 4.8 42.3 0.5 O A:SER105 4.8 39.2 1.0 CD2 A:PHE47 5.0 42.5 1.0

P.D.Edwards, J.S.Albert, M.Sylvester, D.Aharony, D.Andisik, O.Callaghan, J.B.Campbell, R.A.Carr, G.Chessari, M.Congreve, M.Frederickson, R.H.Folmer, S.Geschwindner, G.Koether, K.Kolmodin, J.Krumrine, R.C.Mauger, C.W.Murray, L.L.Olsson, S.Patel, N.Spear, G.Tian. Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta- Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency. J.Med.Chem. V. 50 5912 2007.
ISSN: ISSN 0022-2623
PubMed: 17985862
DOI: 10.1021/JM070829P