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: Fri Aug 8 15:20:36 2025

Last articles

I in 4E9O
I in 4DZL
I in 4E91
I in 4DZN
I in 4DZM
I in 4DGH
I in 4DUS
I in 4DHG
I in 4DH6
I in 4DNY
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy