Atomistry » Iodine » PDB 3kxn-3otd » 3ohf
Atomistry »
  Iodine »
    PDB 3kxn-3otd »
      3ohf »

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 Aug 11 15:57:59 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy