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Iodine in PDB 5t1u: Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality

Enzymatic activity of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality

All present enzymatic activity of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality:
3.4.23.46;

Protein crystallography data

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1u was solved by K.D.Parris, F.Vajdos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.38 / 1.78
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.497, 102.497, 171.693, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 20.6

Other elements in 5t1u:

The structure of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality also contains other interesting chemical elements:

Fluorine (F) 5 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality (pdb code 5t1u). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality, PDB code: 5t1u:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 5t1u

Go back to Iodine Binding Sites List in 5t1u
Iodine binding site 1 out of 3 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:26.8
occ:0.64
 O A:HOH722 3.2 30.9 1.0
O A:HOH709 3.4 37.8 1.0
OG A:SER105 3.5 28.6 1.0
N A:SER105 3.7 26.2 1.0
CA A:GLU104 3.8 26.9 1.0
N A:GLU104 3.8 27.3 1.0
C A:GLU104 3.9 28.7 1.0
CD2 A:HIS45 4.0 28.8 1.0
C A:THR103 4.0 31.5 1.0
O A:THR103 4.2 30.6 1.0
CB A:HIS45 4.2 25.7 1.0
CB A:SER105 4.2 22.4 1.0
CE2 A:PHE109 4.3 25.7 1.0
CG2 A:ILE102 4.3 23.6 1.0
CG A:HIS45 4.4 27.8 1.0
O A:ILE102 4.5 22.0 1.0
CA A:SER105 4.6 25.0 1.0
O A:GLU104 4.6 25.8 1.0
CA A:THR103 4.7 32.0 1.0
CD2 A:PHE109 4.9 23.8 1.0
C A:ILE102 4.9 24.4 1.0
N A:THR103 4.9 25.6 1.0

Iodine binding site 2 out of 3 in 5t1u

Go back to Iodine Binding Sites List in 5t1u
Iodine binding site 2 out of 3 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:41.3
occ:0.54
 O A:HOH503 3.3 37.1 1.0
O A:HOH657 3.4 42.8 1.0
N A:LYS107 3.5 26.8 1.0
O A:HOH630 3.6 22.6 1.0
O A:HOH765 3.6 38.6 0.5
NE2 A:HIS45 4.0 34.4 1.0
CA A:ASP106 4.1 29.3 1.0
OD1 A:ASP106 4.2 36.2 0.6
C A:ASP106 4.3 25.1 1.0
CE2 A:PHE47 4.3 40.2 1.0
CA A:LYS107 4.3 26.6 1.0
O A:SER105 4.4 28.2 1.0
CE1 A:HIS45 4.6 32.3 1.0
CZ A:PHE47 4.7 38.5 1.0
N A:ASP106 4.9 27.6 1.0
C A:SER105 4.9 29.7 1.0
CG A:ASP106 4.9 35.2 0.7

Iodine binding site 3 out of 3 in 5t1u

Go back to Iodine Binding Sites List in 5t1u
Iodine binding site 3 out of 3 in the Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:43.8
occ:0.45
 NH1 A:ARG349 2.7 54.9 1.0
CZ A:ARG349 3.1 45.8 1.0
NH2 A:ARG349 3.1 48.0 1.0
O A:HOH517 3.6 38.5 1.0
O A:HOH577 3.8 29.6 1.0
NH2 A:ARG351 3.9 26.3 1.0
NE A:ARG349 4.2 42.9 1.0
OD2 A:ASP346 4.4 28.1 1.0
CD A:ARG349 4.8 34.0 1.0

Reference:

C.R.Butler, K.Ogilvie, L.Martinez-Alsina, G.Barreiro, E.M.Beck, C.E.Nolan, K.Atchison, E.Benvenuti, L.Buzon, S.Doran, C.Gonzales, C.J.Helal, X.Hou, M.H.Hsu, E.F.Johnson, K.Lapham, L.Lanyon, K.Parris, B.T.O'neill, D.Riddell, A.Robshaw, F.Vajdos, M.A.Brodney. Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging GLY230 Without An Anilide Functionality. J. Med. Chem. V. 60 386 2017.
ISSN: ISSN 1520-4804
PubMed: 27997172
DOI: 10.1021/ACS.JMEDCHEM.6B01451
Page generated: Sun Aug 11 21:51:30 2024

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