Atomistry » Iodine » PDB 3oth-3rtn » 3rth
Atomistry »
  Iodine »
    PDB 3oth-3rtn »
      3rth »

Iodine in PDB 3rth: Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine

Enzymatic activity of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine

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

Protein crystallography data

The structure of Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine, PDB code: 3rth 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) 20.00 / 2.70
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.040, 102.040, 169.103, 90.00, 90.00, 120.00
R / Rfree (%) 22.6 / 29.5

Iodine Binding Sites:

The binding sites of Iodine atom in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine (pdb code 3rth). 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-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine, PDB code: 3rth:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 3rth

Go back to Iodine Binding Sites List in 3rth
Iodine binding site 1 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)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-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I393

b:49.4
occ:1.00
 OG A:SER105 3.5 32.7 1.0
N A:SER105 3.6 35.6 1.0
N A:GLU104 3.8 36.4 1.0
CA A:GLU104 3.8 37.1 1.0
C A:GLU104 3.9 36.4 1.0
C A:THR103 3.9 36.0 1.0
CG2 A:ILE102 4.0 33.0 1.0
CB A:SER105 4.2 34.9 1.0
O A:THR103 4.2 36.5 1.0
CE2 A:PHE109 4.2 29.9 1.0
ND1 A:HIS45 4.2 39.0 1.0
CB A:HIS45 4.4 36.9 1.0
CA A:THR103 4.5 35.1 1.0
CA A:SER105 4.5 35.4 1.0
O A:ILE102 4.6 34.3 1.0
N A:THR103 4.6 34.2 1.0
O A:GLU104 4.7 36.5 1.0
CG A:HIS45 4.7 38.2 1.0
C A:ILE102 4.7 33.8 1.0
CD2 A:PHE109 4.8 31.5 1.0
CB A:ALA43 5.0 36.4 1.0

Iodine binding site 2 out of 4 in 3rth

Go back to Iodine Binding Sites List in 3rth
Iodine binding site 2 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)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-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I394

b:41.2
occ:0.50
 N A:LYS107 3.4 36.4 1.0
OD1 A:ASP106 3.7 35.7 0.5
CE1 A:HIS45 4.0 39.1 1.0
CA A:ASP106 4.0 35.8 1.0
C A:ASP106 4.2 35.8 1.0
CA A:LYS107 4.2 36.8 1.0
O A:SER105 4.4 36.3 1.0
NE2 A:HIS45 4.5 39.9 1.0
CG A:ASP106 4.5 36.8 0.5
CE2 A:PHE47 4.7 44.1 1.0
CB A:ASP106 4.9 35.6 1.0
N A:ASP106 4.9 35.9 1.0
C A:SER105 5.0 35.8 1.0
N A:PHE108 5.0 36.4 1.0

Iodine binding site 3 out of 4 in 3rth

Go back to Iodine Binding Sites List in 3rth
Iodine binding site 3 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)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-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I395

b:58.2
occ:0.25
 O A:ARG96 3.3 44.0 1.0
OE1 A:GLU134 3.6 56.4 1.0
NE2 A:GLN143 3.7 39.7 1.0
C A:ARG96 4.3 43.8 1.0
OG A:SER139 4.4 44.9 1.0
CG A:ARG96 4.6 45.2 1.0
CD A:GLU134 4.6 54.2 1.0
CA A:ALA97 4.7 41.4 1.0
N A:ASN98 4.9 39.1 1.0
CD A:GLN143 4.9 41.2 1.0
CB A:SER139 4.9 44.6 1.0
N A:ALA97 4.9 42.5 1.0
OD1 A:ASN98 4.9 38.3 1.0

Iodine binding site 4 out of 4 in 3rth

Go back to Iodine Binding Sites List in 3rth
Iodine binding site 4 out of 4 in the Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)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-(2-(3,3- Dimethylbut-1-Ynyl)Phenyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I396

b:69.5
occ:0.75
 NE A:ARG349 4.1 47.3 1.0
NH2 A:ARG351 4.2 38.2 1.0
OD2 A:ASP346 4.5 45.1 1.0
CD A:ARG349 4.7 42.1 1.0
NH2 A:ARG349 5.0 49.9 1.0

Reference:

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
Page generated: Sun Aug 11 16:29:19 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy