Atomistry » Iodine » PDB 5sb0-5w1i » 5t1w
Atomistry »
  Iodine »
    PDB 5sb0-5w1i »
      5t1w »

Iodine in PDB 5t1w: 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: 5t1w 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) 32.65 / 2.96
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.460, 101.460, 170.660, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 25

Other elements in 5t1w:

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

Fluorine (F) 6 atoms
Chlorine (Cl) 2 atoms
Sodium (Na) 2 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 5t1w). 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: 5t1w:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 5t1w

Go back to Iodine Binding Sites List in 5t1w
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:29.9
occ:1.00
 N A:SER105 3.8 7.1 1.0
N A:GLU104 3.8 7.0 1.0
CA A:GLU104 3.9 8.2 1.0
C A:THR103 3.9 8.8 1.0
OG A:SER105 3.9 21.0 1.0
C A:GLU104 4.0 13.2 1.0
O A:THR103 4.0 8.2 1.0
CD2 A:HIS45 4.1 14.5 1.0
CB A:SER105 4.1 9.1 1.0
CE1 A:PHE109 4.1 12.1 1.0
CG2 A:ILE102 4.2 11.5 1.0
CB A:HIS45 4.3 10.6 1.0
CG A:HIS45 4.5 13.4 1.0
CA A:THR103 4.5 5.1 1.0
CA A:SER105 4.6 5.4 1.0
O A:ILE102 4.6 7.1 1.0
O A:GLU104 4.7 14.4 1.0
N A:THR103 4.7 5.9 1.0
C A:ILE102 4.8 9.3 1.0
CD1 A:PHE109 4.8 10.8 1.0
CB A:ALA43 4.9 12.1 1.0

Iodine binding site 2 out of 3 in 5t1w

Go back to Iodine Binding Sites List in 5t1w
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:69.3
occ:1.00
 CZ A:PHE47 4.1 14.4 1.0
CB A:ASN111 4.2 7.7 1.0
CE1 A:PHE47 4.6 15.3 1.0
ND2 A:ASN111 4.7 15.8 1.0
CG A:ASN111 4.9 26.8 1.0
CE2 A:PHE47 4.9 16.8 1.0

Iodine binding site 3 out of 3 in 5t1w

Go back to Iodine Binding Sites List in 5t1w
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:31.8
occ:0.50
 CE A:LYS239 3.7 28.9 1.0
N A:LYS239 3.9 6.8 1.0
CB A:LYS239 4.0 6.9 1.0
CG A:LYS239 4.0 3.0 1.0
NZ A:LYS239 4.3 26.8 1.0
CD A:LYS239 4.4 17.8 1.0
CB A:LYS238 4.4 5.7 1.0
CE2 A:TYR222 4.4 12.3 1.0
CA A:LYS239 4.5 6.0 1.0
CD2 A:TYR222 4.7 12.0 1.0
C A:LYS238 4.9 11.9 1.0
CG A:LYS238 4.9 3.0 1.0
CA A:LYS238 5.0 7.3 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 21:51:35 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy