Iodine in PDB 4xkx: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28, PDB code: 4xkx was solved by D.A.Whittington, A.M.Long, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.80
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.148, 102.148, 170.894, 90.00, 90.00, 120.00
R / Rfree (%) 19.2 / 22.8

Other elements in 4xkx:

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28 (pdb code 4xkx). 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 2-Aminooxazoline 3- Azaxanthene Inhibitor 28, PDB code: 4xkx:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 4xkx

Go back to Iodine Binding Sites List in 4xkx
Iodine binding site 1 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


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 Inhibitor 28 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:23.1
occ:1.00
 O A:HOH664 3.3 26.6 1.0
O A:HOH576 3.4 33.6 1.0
OG A:SER105 3.6 17.6 1.0
CA A:GLU104 3.9 22.8 1.0
N A:GLU104 3.9 21.1 1.0
N A:SER105 3.9 18.5 1.0
C A:GLU104 4.0 19.7 1.0
C A:THR103 4.0 22.1 1.0
CD2 A:HIS45 4.0 19.4 1.0
CE2 A:PHE109 4.1 20.5 1.0
O A:THR103 4.2 22.4 1.0
CB A:SER105 4.2 17.5 1.0
CG2 A:ILE102 4.3 18.0 1.0
CB A:HIS45 4.4 19.4 1.0
CG A:HIS45 4.5 20.4 1.0
O A:ILE102 4.6 19.7 1.0
O A:GLU104 4.6 18.9 1.0
CA A:THR103 4.6 21.5 1.0
CA A:SER105 4.7 18.4 1.0
CD2 A:PHE109 4.8 19.4 1.0
C A:ILE102 4.8 18.7 1.0
N A:THR103 4.9 19.3 1.0

Iodine binding site 2 out of 4 in 4xkx

Go back to Iodine Binding Sites List in 4xkx
Iodine binding site 2 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


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 Inhibitor 28 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:36.5
occ:1.00
 O A:HOH502 3.3 24.5 1.0
O A:HOH559 3.5 33.9 1.0
N A:LYS107 3.5 18.9 1.0
O A:HOH618 3.6 32.0 0.5
O A:HOH633 3.7 14.8 1.0
NE2 A:HIS45 3.9 21.5 1.0
CA A:ASP106 4.2 19.0 1.0
OD1 A:ASP106 4.3 20.6 0.5
CA A:LYS107 4.4 20.2 1.0
C A:ASP106 4.4 18.1 1.0
CE2 A:PHE47 4.4 34.6 1.0
CE1 A:HIS45 4.5 20.4 1.0
O A:SER105 4.5 20.2 1.0
CZ A:PHE47 4.9 36.5 1.0
CG A:ASP106 4.9 19.7 0.5
N A:ASP106 4.9 17.8 1.0

Iodine binding site 3 out of 4 in 4xkx

Go back to Iodine Binding Sites List in 4xkx
Iodine binding site 3 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


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 Inhibitor 28 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:49.4
occ:0.50
 O A:HOH617 3.0 19.6 1.0
O A:HOH593 3.1 24.2 1.0
O A:HOH513 3.7 42.8 1.0
CE2 A:TYR222 3.9 29.1 1.0
CD2 A:TYR222 4.4 29.8 1.0
NZ A:LYS239 4.6 47.3 1.0
CE A:LYS239 4.9 46.9 1.0
CZ A:TYR222 5.0 30.7 1.0
CB A:LYS238 5.0 32.0 1.0

Iodine binding site 4 out of 4 in 4xkx

Go back to Iodine Binding Sites List in 4xkx
Iodine binding site 4 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3- Azaxanthene Inhibitor 28


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 Inhibitor 28 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:38.3
occ:1.00
 O A:HOH619 2.5 40.4 1.0
N A:GLN55 3.9 20.6 1.0
CA A:GLN55 4.0 22.4 1.0
CB A:GLN55 4.2 21.4 1.0
CB A:ARG54 4.2 19.3 1.0
C A:ARG54 4.3 21.2 1.0
O A:ARG54 4.7 19.7 1.0
O A:HOH696 4.8 30.0 1.0
CA A:ARG54 4.8 19.6 1.0
OE1 A:GLN55 4.9 18.6 1.0

Reference:

J.J.Chen, Q.Liu, C.Yuan, V.Gore, P.Lopez, V.Ma, A.Amegadzie, W.Qian, T.C.Judd, A.E.Minatti, J.Brown, Y.Cheng, M.Xue, W.Zhong, T.A.Dineen, O.Epstein, J.Human, C.Kreiman, I.Marx, M.M.Weiss, S.A.Hitchcock, T.S.Powers, K.Chen, P.H.Wen, D.A.Whittington, A.C.Cheng, M.D.Bartberger, D.Hickman, J.A.Werner, H.M.Vargas, N.E.Everds, S.L.Vonderfecht, R.T.Dunn, S.Wood, R.T.Fremeau, R.D.White, V.F.Patel. Development of 2-Aminooxazoline 3-Azaxanthenes As Orally Efficacious Beta-Secretase Inhibitors For the Potential Treatment of Alzheimer'S Disease. Bioorg.Med.Chem.Lett. 2015.
ISSN: ESSN 1464-3405
PubMed: 25613679
DOI: 10.1016/J.BMCL.2014.12.092
Page generated: Sun Dec 13 19:37:48 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy