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Iodine in PDB 3skf: Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide
Enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide
All present enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide:
3.4.23.46;
3.4.23.46;
Protein crystallography data
The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide, PDB code: 3skf
was solved by
J.K.Muckelbauer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 34.06 / 3.00 |
| Space group | P 21 21 2 |
| Cell size a, b, c (Å), α, β, γ (°) | 90.288, 130.264, 85.871, 90.00, 90.00, 90.00 |
| R / Rfree (%) | 25.2 / 31.3 |
Iodine Binding Sites:
The binding sites of Iodine atom in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide
(pdb code 3skf). This binding sites where shown within
5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide, PDB code: 3skf:
Jump to Iodine binding site number: 1; 2;
In total 2 binding sites of Iodine where determined in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide, PDB code: 3skf:
Jump to Iodine binding site number: 1; 2;
Iodine binding site 1 out of 2 in 3skf
Go back to
Iodine Binding Sites List in 3skf
Iodine binding site 1 out
of 2 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide
Mono view
Stereo pair view
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 Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide within 5.0Å range:
|
Iodine binding site 2 out of 2 in 3skf
Go back to
Iodine Binding Sites List in 3skf
Iodine binding site 2 out
of 2 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide
Mono view
Stereo pair view
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 Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with (2S)-2-((3S)-3-(Acetylamino)-3-(Butan-2-Yl)-2-Oxopyrrolidin-1- Yl)-N-((2S,3R)-3-Hydroxy-4-((3-Methoxybenzyl)Amino)-1-Phenylbutan-2- Yl)-4-Phenylbutanamide within 5.0Å range:
|
Reference:
L.A.Thompson,
J.Shi,
C.P.Decicco,
A.J.Tebben,
R.E.Olson,
K.M.Boy,
J.M.Guernon,
A.C.Good,
A.Liauw,
C.Zheng,
R.A.Copeland,
A.P.Combs,
G.L.Trainor,
D.M.Camac,
J.K.Muckelbauer,
K.A.Lentz,
J.E.Grace,
C.R.Burton,
J.H.Toyn,
D.M.Barten,
J.Marcinkeviciene,
J.E.Meredith,
C.F.Albright,
J.E.Macor.
Synthesis and in Vivo Evaluation of Cyclic Diaminopropane Bace-1 Inhibitors. Bioorg.Med.Chem.Lett. V. 21 6909 2011.
ISSN: ISSN 0960-894X
PubMed: 21974952
DOI: 10.1016/J.BMCL.2011.06.116
Page generated: Sun Jan 24 17:26:32 2021
ISSN: ISSN 0960-894X
PubMed: 21974952
DOI: 10.1016/J.BMCL.2011.06.116
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