Iodine in PDB 1w51: Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor

All present enzymatic activity of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor:
3.4.23.46;

The structure of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor, PDB code: 1w51 was solved by S.Patel, L.Vuillard, A.Cleasby, C.W.Murray, J.Yon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.20 / 2.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.351, 102.351, 168.000, 90.00, 90.00, 120.00
R / Rfree (%)	21.6 / 28.8

The binding sites of Iodine atom in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor (pdb code 1w51). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor, PDB code: 1w51:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I1502 b:68.0 occ:0.75 O A:HOH2061 3.4 43.6 1.0 N A:GLU104 3.5 40.3 1.0 CA A:GLU104 3.6 42.8 1.0 N A:SER105 3.6 33.9 1.0 C A:THR103 3.7 35.3 1.0 OG A:SER105 3.7 30.8 1.0 C A:GLU104 3.8 40.1 1.0 O A:THR103 3.8 38.7 1.0 ND1 A:HIS45 4.0 36.9 1.0 CG2 A:ILE102 4.1 26.6 1.0 CB A:SER105 4.1 33.7 1.0 O A:ILE102 4.3 32.3 1.0 CE2 A:PHE109 4.4 23.5 1.0 CA A:THR103 4.4 34.8 1.0 CB A:HIS45 4.4 32.7 1.0 CA A:SER105 4.5 33.6 1.0 C A:ILE102 4.6 29.0 1.0 O A:GLU104 4.6 34.9 1.0 N A:THR103 4.6 29.0 1.0 CG A:HIS45 4.7 37.8 1.0 CB A:ALA43 4.8 40.0 1.0 CD2 A:PHE109 4.9 24.8 1.0

Iodine binding site 2 out of 4 in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I1503 b:53.6 occ:0.25 O A:HOH2127 2.4 30.9 1.0 O A:HOH2091 3.4 47.0 1.0 CD1 A:ILE179 4.0 55.0 1.0 OD2 A:ASP346 4.9 46.9 1.0 CD1 A:LEU149 5.0 43.5 1.0 OH A:TYR190 5.0 27.7 1.0

Iodine binding site 3 out of 4 in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I1504 b:53.7 occ:0.25 N A:LYS107 3.8 33.8 1.0 O A:HOH2063 3.9 22.2 1.0 CE1 A:HIS45 4.2 35.0 1.0 CE2 A:PHE47 4.3 41.2 1.0 NE2 A:HIS45 4.5 36.7 1.0 CA A:LYS107 4.5 35.3 1.0 O A:SER105 4.6 40.6 1.0 CA A:ASP106 4.6 39.4 1.0 CZ A:PHE47 4.6 46.3 1.0 C A:ASP106 4.7 36.2 1.0 OD1 A:ASP106 4.9 38.1 0.5

Iodine binding site 4 out of 4 in the Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Bace (Beta Secretase) in Complex with A Nanomolar Non- Peptidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I1505 b:89.1 occ:0.25 O A:HOH2056 1.2 60.4 1.0 O A:ARG96 3.6 42.9 1.0 NE2 A:GLN143 4.1 38.7 1.0 OD1 A:ASN98 4.1 52.9 1.0 OE1 A:GLU134 4.3 50.5 1.0 CG A:ARG96 4.6 59.5 1.0 C A:ARG96 4.7 47.8 1.0 OG A:SER139 4.7 45.1 1.0 CD A:GLU134 4.8 48.1 1.0 CG A:ASN98 4.9 45.0 1.0 CG A:GLU134 5.0 41.5 1.0

S.Patel, L.Vuillard, A.Cleasby, C.W.Murray, J.Yon. Apo and Inhibitor Complex Structures of Bace (Beta-Secretase) J.Mol.Biol. V. 343 407 2004.
ISSN: ISSN 0022-2836
PubMed: 15451669
DOI: 10.1016/J.JMB.2004.08.018