Iodine in PDB 1w50: Apo Structure of Bace (Beta Secretase)

All present enzymatic activity of Apo Structure of Bace (Beta Secretase):
3.4.23.46;

The structure of Apo Structure of Bace (Beta Secretase), PDB code: 1w50 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)	39.52 / 1.75
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	103.243, 103.243, 169.108, 90.00, 90.00, 120.00
R / Rfree (%)	24.4 / 28.3

The binding sites of Iodine atom in the Apo Structure of Bace (Beta Secretase) (pdb code 1w50). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Apo Structure of Bace (Beta Secretase), PDB code: 1w50:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Apo Structure of Bace (Beta Secretase)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Apo Structure of Bace (Beta Secretase) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1502 b:23.4 occ:0.75 O A:HOH2056 3.4 26.5 1.0 OG A:SER105 3.5 21.9 1.0 O A:HOH2118 3.6 22.8 1.0 CA A:GLU104 3.8 19.0 1.0 N A:GLU104 3.8 21.5 1.0 N A:SER105 3.8 18.2 1.0 C A:GLU104 3.9 20.7 1.0 C A:THR103 3.9 26.2 1.0 O A:THR103 4.1 27.0 1.0 CD2 A:HIS45 4.1 23.8 1.0 CB A:SER105 4.2 15.8 1.0 CB A:HIS45 4.2 18.8 1.0 CE2 A:PHE109 4.2 21.2 1.0 CG2 A:ILE102 4.3 18.7 1.0 CG A:HIS45 4.5 19.8 1.0 O A:ILE102 4.5 19.3 1.0 O A:GLU104 4.5 20.8 1.0 CA A:THR103 4.6 24.7 1.0 CA A:SER105 4.6 19.6 1.0 CD2 A:PHE109 4.7 20.1 1.0 N A:THR103 4.8 20.8 1.0 C A:ILE102 4.8 18.8 1.0 CB A:ALA43 4.8 21.4 1.0

Iodine binding site 2 out of 4 in the Apo Structure of Bace (Beta Secretase)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Apo Structure of Bace (Beta Secretase) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1503 b:35.2 occ:0.50 O A:HOH2122 2.5 41.6 1.0 O A:HOH2121 2.9 34.0 1.0 O A:HOH2117 3.5 21.1 1.0 N A:LYS107 3.6 25.7 1.0 O A:HOH2125 3.7 39.4 1.0 NE2 A:HIS45 3.7 22.6 1.0 O A:HOH2119 3.8 38.1 1.0 CA A:ASP106 4.0 23.7 1.0 O A:SER105 4.2 24.6 1.0 C A:ASP106 4.3 23.4 1.0 CE1 A:HIS45 4.3 25.6 1.0 CA A:LYS107 4.5 23.0 1.0 CE2 A:PHE47 4.6 34.2 1.0 N A:ASP106 4.7 21.1 1.0 OD1 A:ASP106 4.7 37.3 0.5 C A:SER105 4.7 24.2 1.0 CD2 A:HIS45 4.9 23.8 1.0 CB A:ASP106 4.9 28.1 1.0 CZ A:PHE47 5.0 35.2 1.0 CG A:ASP106 5.0 31.6 0.5

Iodine binding site 3 out of 4 in the Apo Structure of Bace (Beta Secretase)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Apo Structure of Bace (Beta Secretase) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1504 b:54.6 occ:0.25 O A:ARG96 3.5 29.2 1.0 OE1 A:GLU134 3.7 42.5 1.0 NE2 A:GLN143 4.0 28.1 1.0 O A:HOH2143 4.1 36.3 1.0 OG A:SER139 4.1 26.6 1.0 O A:HOH2148 4.2 48.8 1.0 O A:HOH2111 4.4 28.8 1.0 C A:ARG96 4.5 29.1 1.0 CD A:GLU134 4.7 37.1 1.0 CG A:ARG96 4.7 36.8 1.0 CB A:SER139 4.8 20.0 1.0 ND2 A:ASN98 4.9 26.4 1.0 OD1 A:ASN98 4.9 27.9 1.0 O A:HOH2145 4.9 23.5 1.0 N A:ASN98 4.9 21.7 1.0

Iodine binding site 4 out of 4 in the Apo Structure of Bace (Beta Secretase)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Apo Structure of Bace (Beta Secretase) within 5.0Å range: probe atom residue distance (Å) B Occ A:I1505 b:56.3 occ:0.50 O A:HOH2088 2.4 31.5 1.0 O A:HOH2256 3.4 39.8 1.0 NE A:ARG349 3.8 43.5 1.0 O A:HOH2175 3.9 33.2 1.0 NH2 A:ARG351 4.1 24.0 1.0 NH2 A:ARG349 4.3 51.6 1.0 OD2 A:ASP346 4.5 23.8 1.0 CZ A:ARG349 4.6 48.4 1.0 CD A:ARG349 4.7 36.2 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