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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 Aug 11 20:19:33 2024

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