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Iodine in PDB 3ohf: Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide

Enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide

All present enzymatic activity of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide, PDB code: 3ohf 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) 50.00 / 2.10
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.982, 130.233, 86.596, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 24.8

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide (pdb code 3ohf). 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 Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide, PDB code: 3ohf:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 3ohf

Go back to Iodine Binding Sites List in 3ohf
Iodine binding site 1 out of 2 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide


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 Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I502

b:0.1
occ:1.00
 O A:ARG144 4.0 24.6 1.0
OE1 A:GLU182 4.2 25.9 1.0
O A:HOH624 4.2 23.7 1.0
O A:HOH950 4.2 31.0 1.0
ND2 A:ASN146 4.5 19.0 1.0
O A:HOH910 4.6 26.9 1.0
OD1 A:ASN146 4.6 21.5 1.0
NE2 A:GLN191 4.7 25.1 1.0
OG A:SER187 4.8 23.4 1.0
CG A:ASN146 4.8 21.4 1.0
C A:ARG144 4.9 24.6 1.0
CG2 A:THR130 4.9 20.7 1.0

Iodine binding site 2 out of 2 in 3ohf

Go back to Iodine Binding Sites List in 3ohf
Iodine binding site 2 out of 2 in the Crystal Structure of Beta-Site App-Cleaving Enzyme 1 (Bace-Wt) Complex with Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide


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 Bms-655295 Aka N~3~-((1S,2R)-1- Benzyl-2-Hydroxy-3-((3- Methoxybenzyl)Amino)Propyl)-N~1~, N~1~-Dibutyl-1H-Indole-1,3- Dicarboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:I502

b:0.6
occ:1.00
 O B:ARG144 4.0 20.1 1.0
ND2 B:ASN146 4.4 15.0 1.0
O B:HOH894 4.6 27.6 1.0
CG2 B:THR130 4.6 17.1 1.0
OE1 B:GLU182 4.6 24.2 1.0
O B:HOH683 4.6 19.9 1.0
NE2 B:GLN191 4.7 24.5 1.0
C B:ARG144 4.7 20.5 1.0
CG B:ARG144 4.8 21.1 1.0
OD1 B:ASN146 4.9 17.6 1.0
CG B:ASN146 4.9 17.7 1.0
N B:ASN146 4.9 18.1 1.0
OG B:SER187 4.9 22.3 1.0
CA B:ALA145 4.9 19.2 1.0
C B:ALA145 5.0 18.7 1.0

Reference:

L.R.Marcin, M.A.Higgins, F.C.Zusi, Y.Zhang, M.F.Dee, M.F.Parker, J.K.Muckelbauer, D.M.Camac, P.E.Morin, V.Ramamurthy, A.J.Tebben, K.A.Lentz, J.E.Grace, J.A.Marcinkeviciene, L.M.Kopcho, C.R.Burton, D.M.Barten, J.H.Toyn, J.E.Meredith, C.F.Albright, J.J.Bronson, J.E.Macor, L.A.Thompson. Synthesis and Sar of Indole-and 7-Azaindole-1,3-Dicarboxamide Hydroxyethylamine Inhibitors of Bace-1. Bioorg.Med.Chem.Lett. V. 21 537 2011.
ISSN: ISSN 0960-894X
PubMed: 21078556
DOI: 10.1016/J.BMCL.2010.10.079
Page generated: Sun Jan 24 17:26:01 2021

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