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Iodine in PDB 5ie1: Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide

Enzymatic activity of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide, PDB code: 5ie1 was solved by J.B.Jordan, D.A.Whittington, M.D.Bartberger, E.A.Sickmier, K.Chen, Y.Cheng, T.Judd, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.59 / 2.30
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.494, 102.494, 169.348, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 25.4

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide (pdb code 5ie1). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide, PDB code: 5ie1:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 5ie1

Go back to Iodine Binding Sites List in 5ie1
Iodine binding site 1 out of 4 in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:19.1
occ:0.70
 O A:HOH669 3.3 20.0 1.0
O A:HOH664 3.4 26.7 1.0
OG A:SER105 3.5 22.5 1.0
CA A:GLU104 3.8 29.3 1.0
N A:SER105 3.8 17.7 1.0
N A:GLU104 3.8 32.6 1.0
C A:THR103 3.9 28.5 1.0
O A:THR103 3.9 28.1 1.0
C A:GLU104 4.0 27.4 1.0
CD2 A:HIS45 4.0 18.4 1.0
CB A:SER105 4.2 21.3 1.0
CE2 A:PHE109 4.2 24.4 1.0
CG2 A:ILE102 4.4 17.8 1.0
CB A:HIS45 4.4 22.2 1.0
CG A:HIS45 4.6 24.4 1.0
CA A:SER105 4.6 26.1 1.0
O A:ILE102 4.6 27.6 1.0
CA A:THR103 4.7 29.1 1.0
O A:GLU104 4.8 21.8 1.0
CD2 A:PHE109 4.9 27.1 1.0
CB A:ALA43 4.9 14.0 1.0
C A:ILE102 4.9 23.9 1.0
N A:THR103 5.0 29.5 1.0

Iodine binding site 2 out of 4 in 5ie1

Go back to Iodine Binding Sites List in 5ie1
Iodine binding site 2 out of 4 in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:28.4
occ:0.52
 N A:LYS107 3.4 21.7 1.0
O A:HOH572 3.5 22.1 1.0
NE2 A:HIS45 4.1 25.8 1.0
CA A:ASP106 4.1 29.5 1.0
OD2 A:ASP106 4.1 49.0 1.0
C A:ASP106 4.3 26.5 1.0
CA A:LYS107 4.3 33.8 1.0
CE2 A:PHE47 4.6 47.5 1.0
CE1 A:HIS45 4.7 25.6 1.0
O A:SER105 4.8 30.9 1.0
N A:ASP106 4.9 23.1 1.0

Iodine binding site 3 out of 4 in 5ie1

Go back to Iodine Binding Sites List in 5ie1
Iodine binding site 3 out of 4 in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:88.4
occ:0.65
 O A:ARG96 3.7 27.4 1.0
OE1 A:GLU134 4.1 31.8 1.0
NE2 A:GLN143 4.3 27.5 1.0
OG A:SER139 4.3 25.5 1.0
O A:HOH585 4.3 30.3 1.0
O A:HOH532 4.5 27.4 1.0
C A:ARG96 4.5 30.8 1.0
OD1 A:ASN98 4.6 25.8 1.0
ND2 A:ASN98 4.7 27.9 1.0
CA A:ALA97 4.7 27.0 1.0
CG A:ARG96 4.7 29.6 1.0
O A:HOH641 4.8 22.3 1.0
CG2 A:THR82 4.8 21.7 1.0
N A:ASN98 4.8 21.6 1.0
CG A:ASN98 4.8 30.7 1.0
O A:HOH530 4.9 20.7 1.0
N A:ALA97 5.0 27.6 1.0
C A:ALA97 5.0 24.7 1.0

Iodine binding site 4 out of 4 in 5ie1

Go back to Iodine Binding Sites List in 5ie1
Iodine binding site 4 out of 4 in the Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of BACE1 in Complex with 3-(2-Amino-6-(O-Tolyl) Quinolin-3-Yl)-N-(3,3-Dimethylbutyl)Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:32.1
occ:0.57
 O A:HOH615 3.4 22.5 1.0
NE A:ARG349 3.5 35.6 1.0
O A:HOH523 3.7 20.8 1.0
NH2 A:ARG349 3.8 46.9 1.0
NH2 A:ARG351 3.9 21.6 1.0
CZ A:ARG349 4.1 42.0 1.0
OD2 A:ASP346 4.1 25.5 1.0
CD A:ARG349 4.6 24.5 1.0

Reference:

J.B.Jordan, D.A.Whittington, M.D.Bartberger, E.A.Sickmier, K.Chen, Y.Cheng, T.Judd. Fragment-Linking Approach Using (19)F uc(Nmr) Spectroscopy to Obtain Highly Potent and Selective Inhibitors of Beta-Secretase. J.Med.Chem. V. 59 3732 2016.
ISSN: ISSN 0022-2623
PubMed: 26978477
DOI: 10.1021/ACS.JMEDCHEM.5B01917
Page generated: Sun Aug 11 21:03:36 2024

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