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Iodine in PDB 4wtu: Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22

Enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22

All present enzymatic activity of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22, PDB code: 4wtu 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) 48.97 / 1.85
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.136, 102.136, 171.425, 90.00, 90.00, 120.00
R / Rfree (%) 16.9 / 19.6

Other elements in 4wtu:

The structure of Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22 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-Aza-4- Fluoro-Xanthene Inhibitor 22 (pdb code 4wtu). 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-Aza-4- Fluoro-Xanthene Inhibitor 22, PDB code: 4wtu:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 4wtu

Go back to Iodine Binding Sites List in 4wtu
Iodine binding site 1 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I401

b:25.9
occ:1.00
 O A:HOH692 3.3 28.1 1.0
O A:HOH596 3.4 36.1 1.0
OG A:SER105 3.5 22.9 1.0
CA A:GLU104 3.9 24.9 1.0
N A:SER105 3.9 20.7 1.0
N A:GLU104 4.0 22.9 1.0
CD2 A:HIS45 4.0 22.1 1.0
C A:GLU104 4.0 22.1 1.0
C A:THR103 4.0 23.6 1.0
O A:THR103 4.1 23.7 1.0
CE2 A:PHE109 4.2 21.5 1.0
CB A:SER105 4.2 21.1 1.0
CG2 A:ILE102 4.3 18.9 1.0
CB A:HIS45 4.4 22.0 1.0
CG A:HIS45 4.6 21.7 1.0
O A:ILE102 4.6 20.1 1.0
O A:GLU104 4.7 20.6 1.0
CA A:THR103 4.7 22.3 1.0
CA A:SER105 4.7 21.2 1.0
CD2 A:PHE109 4.8 21.2 1.0
C A:ILE102 4.9 19.7 1.0
N A:THR103 4.9 20.6 1.0
CB A:ALA43 5.0 21.5 1.0

Iodine binding site 2 out of 4 in 4wtu

Go back to Iodine Binding Sites List in 4wtu
Iodine binding site 2 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:41.2
occ:1.00
 O A:HOH622 3.1 28.2 0.5
O A:HOH508 3.1 24.7 1.0
N A:LYS107 3.6 20.4 1.0
O A:HOH645 3.6 18.4 1.0
O A:HOH574 3.6 36.4 1.0
NE2 A:HIS45 4.0 25.1 1.0
CA A:ASP106 4.2 21.6 1.0
O A:HOH507 4.3 57.4 1.0
CA A:LYS107 4.4 21.9 1.0
C A:ASP106 4.4 20.2 1.0
OD1 A:ASP106 4.4 21.8 0.5
O A:SER105 4.5 22.5 1.0
CE2 A:PHE47 4.5 38.4 1.0
CE1 A:HIS45 4.5 24.1 1.0
CZ A:PHE47 4.9 37.5 1.0
N A:ASP106 5.0 20.7 1.0
CG A:ASP106 5.0 21.4 0.5
C A:SER105 5.0 22.9 1.0

Iodine binding site 3 out of 4 in 4wtu

Go back to Iodine Binding Sites List in 4wtu
Iodine binding site 3 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I403

b:48.9
occ:0.50
 O A:HOH594 3.2 26.1 1.0
O A:HOH538 3.5 43.8 1.0
O A:HOH609 3.7 30.3 1.0
CE2 A:TYR222 3.8 30.6 1.0
CD2 A:TYR222 4.4 30.1 1.0
NZ A:LYS239 4.6 49.2 1.0
CE A:LYS239 4.8 47.1 1.0
CD A:LYS239 4.8 45.9 1.0
CZ A:TYR222 4.9 32.3 1.0

Iodine binding site 4 out of 4 in 4wtu

Go back to Iodine Binding Sites List in 4wtu
Iodine binding site 4 out of 4 in the Crystal Structure of BACE1 in Complex with 2-Aminooxazoline 3-Aza-4- Fluoro-Xanthene Inhibitor 22


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-Aza-4- Fluoro-Xanthene Inhibitor 22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I404

b:44.5
occ:1.00
 N A:GLN55 3.9 22.0 1.0
CA A:GLN55 4.1 23.3 1.0
CB A:GLN55 4.2 23.0 1.0
CB A:ARG54 4.2 21.2 1.0
C A:ARG54 4.3 22.5 1.0
O A:ARG54 4.7 21.6 1.0
O A:HOH707 4.8 36.5 1.0
CA A:ARG54 4.8 21.1 1.0
OE1 A:GLN55 4.9 21.4 1.0

Reference:

Y.Cheng, J.Brown, T.C.Judd, P.Lopez, W.Qian, T.S.Powers, J.J.Chen, M.D.Bartberger, K.Chen, R.T.Dunn, O.Epstein, R.T.Fremeau, S.Harried, D.Hickman, S.A.Hitchcock, Y.Luo, A.E.Minatti, V.F.Patel, H.M.Vargas, R.C.Wahl, M.M.Weiss, P.H.Wen, R.D.White, D.A.Whittington, X.M.Zheng, S.Wood. An Orally Available BACE1 Inhibitor That Affords Robust Cns A Beta Reduction Without Cardiovascular Liabilities. Acs Med.Chem.Lett. V. 6 210 2015.
ISSN: ISSN 1948-5875
PubMed: 25699151
DOI: 10.1021/ML500458T
Page generated: Sun Dec 13 19:37:34 2020

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