Iodine in PDB 2va6: X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24

All present enzymatic activity of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24:
3.4.23.46;

The structure of X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24, PDB code: 2va6 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)	47.28 / 2.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.971, 102.971, 167.280, 90.00, 90.00, 120.00
R / Rfree (%)	22.4 / 28.9

The binding sites of Iodine atom in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24 (pdb code 2va6). 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 24, PDB code: 2va6:
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 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1501 b:51.7 occ:0.25 O A:ARG96 3.5 46.2 1.0 OE1 A:GLU134 4.2 33.6 1.0 OG A:SER139 4.2 31.9 1.0 OE1 A:GLN143 4.3 29.1 1.0 O A:HOH2044 4.3 36.7 1.0 C A:ARG96 4.5 42.1 1.0 O A:HOH2029 4.5 28.6 1.0 CG A:ARG96 4.7 43.0 1.0 OD1 A:ASN98 4.8 40.5 1.0 CD A:GLU134 4.8 38.2 1.0 ND2 A:ASN98 4.9 37.4 1.0 CA A:ALA97 5.0 39.2 1.0

Iodine binding site 2 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1502 b:43.0 occ:0.60 O A:HOH2013 3.1 26.6 1.0 OG A:SER105 3.6 22.8 1.0 N A:SER105 3.8 30.1 1.0 CA A:GLU104 3.8 34.9 1.0 N A:GLU104 3.9 33.6 1.0 C A:GLU104 3.9 32.0 1.0 CB A:HIS45 3.9 31.8 1.0 C A:THR103 4.0 33.5 1.0 O A:THR103 4.0 36.3 1.0 ND1 A:HIS45 4.0 29.1 1.0 CE2 A:PHE109 4.2 27.8 1.0 CG2 A:ILE102 4.3 22.3 1.0 CB A:SER105 4.3 28.2 1.0 CG A:HIS45 4.4 32.6 1.0 O A:ILE102 4.5 29.2 1.0 CA A:SER105 4.7 30.6 1.0 O A:GLU104 4.7 33.7 1.0 CA A:THR103 4.8 31.2 1.0 C A:ILE102 4.9 26.1 1.0 CB A:ALA43 4.9 22.2 1.0 CD2 A:PHE109 4.9 29.8 1.0 O A:ALA43 4.9 25.5 1.0 CA A:HIS45 4.9 30.6 1.0

Iodine binding site 3 out of 3 in the X-Ray Crystal Structure of Beta Secretase Complexed with Compound 24


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 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:I1503 b:56.6 occ:0.40 O A:HOH2034 3.0 40.5 0.5 N A:LYS107 3.5 35.2 1.0 O A:HOH2033 3.8 24.4 1.0 CE1 A:HIS45 4.1 27.7 1.0 CA A:LYS107 4.2 35.1 1.0 OD1 A:ASP106 4.3 35.9 0.5 CE2 A:PHE47 4.3 45.6 1.0 CA A:ASP106 4.4 35.1 1.0 C A:ASP106 4.4 37.5 1.0 O A:SER105 4.5 33.6 1.0 NE2 A:HIS45 4.6 32.0 1.0 CZ A:PHE47 4.7 48.4 1.0 CG A:LYS107 4.9 37.4 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