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

Iodine in PDB 5uyu: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12, PDB code: 5uyu was solved by D.A.Whittington, A.M.Long, E.A.Sickmier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.287, 102.287, 170.374, 90.00, 90.00, 120.00
R / Rfree (%) 20.5 / 22.8

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12 (pdb code 5uyu). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12, PDB code: 5uyu:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in 5uyu

Go back to Iodine Binding Sites List in 5uyu
Iodine binding site 1 out of 5 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12


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 2-Aminooxazoline-3- Azaxanthene Compound 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:24.7
occ:1.00
 O A:HOH763 3.4 30.3 1.0
O A:HOH759 3.4 24.9 1.0
OG A:SER105 3.5 20.3 1.0
CA A:GLU104 3.8 25.1 1.0
N A:GLU104 3.9 23.8 1.0
CD2 A:HIS45 3.9 23.6 1.0
C A:GLU104 4.0 24.0 1.0
N A:SER105 4.0 23.0 1.0
C A:THR103 4.0 23.7 1.0
CB A:SER105 4.1 19.9 1.0
O A:THR103 4.2 24.9 1.0
CE2 A:PHE109 4.3 18.9 1.0
CB A:HIS45 4.3 21.6 1.0
CG2 A:ILE102 4.4 20.5 1.0
CG A:HIS45 4.5 22.6 1.0
O A:ILE102 4.6 21.9 1.0
O A:GLU104 4.6 22.2 1.0
CA A:SER105 4.7 22.6 1.0
CA A:THR103 4.7 22.4 1.0
CD2 A:PHE109 4.8 19.4 1.0
C A:ILE102 4.9 20.9 1.0
N A:THR103 4.9 21.4 1.0
CB A:ALA43 4.9 21.5 1.0

Iodine binding site 2 out of 5 in 5uyu

Go back to Iodine Binding Sites List in 5uyu
Iodine binding site 2 out of 5 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12


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 2-Aminooxazoline-3- Azaxanthene Compound 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:38.8
occ:1.00
 O A:HOH509 3.1 22.6 1.0
O A:HOH835 3.4 26.5 0.5
O A:HOH618 3.6 18.7 1.0
N A:LYS107 3.6 23.3 1.0
NE2 A:HIS45 3.9 25.1 1.0
CA A:ASP106 4.2 23.9 1.0
CE1 A:HIS45 4.4 24.8 1.0
C A:ASP106 4.4 23.6 1.0
CE2 A:PHE47 4.4 36.3 1.0
CA A:LYS107 4.4 24.0 1.0
O A:SER105 4.4 23.6 1.0
OD1 A:ASP106 4.5 27.7 0.5
N A:ASP106 4.9 22.5 1.0
C A:SER105 4.9 22.9 1.0
CZ A:PHE47 5.0 37.7 1.0

Iodine binding site 3 out of 5 in 5uyu

Go back to Iodine Binding Sites List in 5uyu
Iodine binding site 3 out of 5 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12


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 2-Aminooxazoline-3- Azaxanthene Compound 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:50.6
occ:0.50
 O A:HOH781 2.7 27.1 1.0
O A:HOH848 3.2 20.0 1.0
O A:HOH563 3.8 35.5 1.0
CE2 A:TYR222 4.2 40.1 1.0
CE A:LYS239 4.4 61.3 1.0
NZ A:LYS239 4.5 63.2 1.0
CD A:LYS239 4.6 56.9 1.0
CD2 A:TYR222 4.6 37.5 1.0
CB A:LYS239 4.7 50.3 1.0
CB A:LYS238 4.7 48.7 1.0
N A:LYS239 4.7 46.8 1.0
CG A:LYS239 4.9 55.1 1.0
O A:HOH508 5.0 23.7 1.0

Iodine binding site 4 out of 5 in 5uyu

Go back to Iodine Binding Sites List in 5uyu
Iodine binding site 4 out of 5 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12


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 2-Aminooxazoline-3- Azaxanthene Compound 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:42.1
occ:1.00
 N A:GLN55 3.9 25.1 1.0
CA A:GLN55 4.0 27.0 1.0
CB A:GLN55 4.1 27.1 1.0
CB A:ARG54 4.2 24.1 1.0
C A:ARG54 4.3 25.5 1.0
CA A:ARG54 4.8 24.1 1.0
O A:ARG54 4.8 26.6 1.0
O A:HOH658 4.9 31.6 1.0
OE1 A:GLN55 4.9 22.3 1.0

Iodine binding site 5 out of 5 in 5uyu

Go back to Iodine Binding Sites List in 5uyu
Iodine binding site 5 out of 5 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline-3- Azaxanthene Compound 12 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I405

b:69.1
occ:1.00
 N A:GLY11 3.2 34.6 1.0
N A:GLY13 3.7 27.1 1.0
CA A:GLY11 3.9 35.0 1.0
C34 A:8QV406 3.9 28.1 1.0
OG1 A:THR232 3.9 31.9 1.0
N A:GLN12 4.0 30.7 1.0
O A:LYS9 4.1 33.5 1.0
C A:SER10 4.1 36.0 1.0
CA A:GLY13 4.1 24.9 1.0
CA A:SER10 4.2 37.6 1.0
C33 A:8QV406 4.2 27.1 1.0
C A:GLY11 4.3 32.9 1.0
CE1 A:TYR14 4.3 27.3 1.0
C A:GLY13 4.6 23.7 1.0
CG2 A:THR232 4.7 33.5 1.0
OE2 A:GLU339 4.7 34.6 1.0
O A:GLY13 4.7 23.6 1.0
CD1 A:TYR14 4.7 25.3 1.0
C32 A:8QV406 4.7 24.4 1.0
O A:HOH708 4.8 52.0 1.0
CB A:THR232 4.8 31.3 1.0
C A:GLN12 4.8 27.9 1.0
CB A:ALA335 4.9 26.7 1.0
C A:LYS9 4.9 34.5 1.0
N A:SER10 5.0 36.8 1.0

Reference:

J.D.Low, M.D.Bartberger, K.Chen, Y.Cheng, M.R.Fielden, V.Gore, D.Hickman, Q.Liu, E.Allen Sickmier, H.M.Vargas, J.Werner, R.D.White, D.A.Whittington, S.Wood, A.E.Minatti. Development of 2-Aminooxazoline 3-Azaxanthene Beta-Amyloid Cleaving Enzyme (Bace) Inhibitors with Improved Selectivity Against Cathepsin D. Medchemcomm V. 8 1196 2017.
ISSN: ISSN 2040-2503
PubMed: 30108829
DOI: 10.1039/C7MD00106A
Page generated: Sun Aug 11 22:01:15 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