Iodine in PDB 2va7: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27, PDB code: 2va7 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.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)	47.46 / 2.2
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.687, 102.687, 168.340, 90.00, 90.00, 120.00
R / Rfree (%)	22.3 / 28

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27 (pdb code 2va7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27, PDB code: 2va7:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27


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 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1502 b:41.1 occ:0.65 O A:HOH1575 2.7 37.0 1.0 O A:HOH1537 3.4 28.4 1.0 OG A:SER105 3.6 29.2 1.0 CA A:GLU104 3.7 30.4 1.0 N A:GLU104 3.7 29.0 1.0 N A:SER105 3.8 26.7 1.0 ND1 A:HIS45 3.8 24.7 1.0 C A:GLU104 3.9 30.1 1.0 C A:THR103 3.9 30.3 1.0 O A:THR103 3.9 30.6 1.0 CB A:HIS45 4.0 25.7 1.0 CB A:SER105 4.2 26.7 1.0 CG2 A:ILE102 4.2 30.6 1.0 CG A:HIS45 4.3 19.6 1.0 CE2 A:PHE109 4.4 35.1 1.0 O A:ILE102 4.5 21.0 1.0 CA A:SER105 4.6 29.5 1.0 O A:GLU104 4.6 31.9 1.0 CA A:THR103 4.8 27.2 1.0 C A:ILE102 4.8 23.7 1.0 CD2 A:PHE109 4.9 29.7 1.0 CE1 A:HIS45 4.9 26.1 1.0 N A:THR103 5.0 24.3 1.0 CA A:HIS45 5.0 20.3 1.0 CB A:ALA43 5.0 18.8 1.0

Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27


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 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1503 b:46.2 occ:0.40 O A:HOH1649 2.8 28.8 0.5 N A:LYS107 3.4 26.0 1.0 OD1 A:ASP106 3.4 35.0 0.5 O A:HOH1631 3.7 29.8 1.0 CA A:ASP106 3.9 30.3 1.0 CE1 A:HIS45 4.0 26.1 1.0 C A:ASP106 4.2 27.9 1.0 CA A:LYS107 4.3 27.7 1.0 O A:SER105 4.3 26.3 1.0 NE2 A:HIS45 4.4 26.2 1.0 CG A:ASP106 4.4 34.5 0.5 CE2 A:PHE47 4.5 39.0 1.0 O A:HOH1606 4.7 42.6 1.0 CB A:ASP106 4.7 32.8 1.0 N A:ASP106 4.9 30.3 1.0 CZ A:PHE47 4.9 43.8 1.0 C A:SER105 5.0 29.0 1.0

Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1504 b:50.5 occ:0.25 NH2 A:ARG349 3.7 58.0 1.0 NE A:ARG349 3.7 46.6 1.0 O A:HOH1614 3.7 32.0 1.0 NH2 A:ARG351 4.1 19.4 1.0 CZ A:ARG349 4.2 53.5 1.0 OD2 A:ASP346 4.5 24.6 1.0 CD A:ARG349 4.8 38.5 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.A.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