Iodine in PDB 3rsx: Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine

All present enzymatic activity of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine:
3.4.23.46;

The structure of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine, PDB code: 3rsx was solved by E.A.Sickmier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.91 / 2.48
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.992, 101.992, 170.980, 90.00, 90.00, 120.00
R / Rfree (%)	20.8 / 25.9

The binding sites of Iodine atom in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine (pdb code 3rsx). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine, PDB code: 3rsx:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:I393 b:93.4 occ:0.75 OG A:SER105 3.4 39.5 1.0 N A:SER105 3.6 39.3 1.0 CA A:GLU104 3.7 40.5 1.0 N A:GLU104 3.8 40.0 1.0 CD2 A:HIS45 3.8 40.3 1.0 C A:GLU104 3.8 40.0 1.0 C A:THR103 4.0 39.5 1.0 CB A:SER105 4.2 38.6 1.0 O A:THR103 4.2 40.1 1.0 CE2 A:PHE109 4.2 36.3 1.0 CG2 A:ILE102 4.3 34.8 1.0 CB A:HIS45 4.4 38.1 1.0 CG A:HIS45 4.4 39.2 1.0 CA A:SER105 4.5 39.0 1.0 O A:ILE102 4.6 36.5 1.0 O A:GLU104 4.6 40.2 1.0 CA A:THR103 4.7 38.8 1.0 CD2 A:PHE109 4.8 36.7 1.0 OE1 A:GLU104 4.9 51.3 1.0 C A:ILE102 4.9 36.8 1.0 N A:THR103 4.9 37.6 1.0 NE2 A:HIS45 4.9 40.6 1.0

Iodine binding site 2 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:I394 b:92.4 occ:0.50 O A:HOH408 3.4 31.1 1.0 N A:LYS107 3.5 37.8 1.0 O A:HOH449 3.7 55.7 1.0 CE2 A:PHE47 4.2 48.8 1.0 CA A:ASP106 4.2 37.8 1.0 CA A:LYS107 4.3 38.5 1.0 OD1 A:ASP106 4.3 36.0 0.5 NE2 A:HIS45 4.3 40.6 1.0 C A:ASP106 4.4 38.0 1.0 O A:SER105 4.8 38.7 1.0 CE1 A:HIS45 4.9 40.6 1.0 CD2 A:PHE47 4.9 46.7 1.0

Iodine binding site 3 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:I395 b:59.4 occ:0.25 O A:ARG96 3.6 41.4 1.0 OE1 A:GLU134 4.0 46.7 1.0 O A:HOH514 4.1 48.1 1.0 NE2 A:GLN143 4.3 42.0 1.0 OG A:SER139 4.4 41.3 1.0 C A:ARG96 4.4 41.3 1.0 CG A:ARG96 4.5 42.3 1.0 OD1 A:ASN98 4.6 39.3 1.0 CG2 A:THR82 4.8 38.2 1.0 ND2 A:ASN98 4.8 37.6 1.0 N A:ASN98 4.8 38.2 1.0 CG A:ASN98 4.9 38.4 1.0 CA A:ALA97 4.9 39.2 1.0 CD A:GLU134 4.9 46.2 1.0 CB A:ARG96 4.9 42.3 1.0

Iodine binding site 4 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(Thiophen-3- Yl)Quinolin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:I396 b:94.8 occ:0.50 NH2 A:ARG349 3.3 55.2 1.0 O A:HOH434 3.3 41.6 1.0 NE A:ARG349 4.2 52.0 1.0 CZ A:ARG349 4.2 55.0 1.0 OD2 A:ASP346 4.4 40.2 1.0 NH2 A:ARG351 4.6 35.1 1.0 CD1 A:LEU149 4.7 36.9 1.0 CD1 A:ILE179 4.7 42.0 1.0

Y.Cheng, T.C.Judd, M.D.Bartberger, J.Brown, K.Chen, R.T.Fremeau, D.Hickman, S.A.Hitchcock, B.Jordan, V.Li, P.Lopez, S.W.Louie, Y.Luo, K.Michelsen, T.Nixey, T.S.Powers, C.Rattan, E.A.Sickmier, D.J.St Jean, R.C.Wahl, P.H.Wen, S.Wood. From Fragment Screening to in Vivo Efficacy: Optimization of A Series of 2-Aminoquinolines As Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1). J.Med.Chem. V. 54 5836 2011.
ISSN: ISSN 0022-2623
PubMed: 21707077
DOI: 10.1021/JM200544Q