Atomistry » Iodine » PDB 4p9t-4ttc » 4rcd
Atomistry »
  Iodine »
    PDB 4p9t-4ttc »
      4rcd »

Iodine in PDB 4rcd: Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

Enzymatic activity of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd 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) 30.00 / 1.90
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 102.607, 102.607, 170.671, 90.00, 90.00, 120.00
R / Rfree (%) 21.4 / 25.1

Other elements in 4rcd:

The structure of Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor also contains other interesting chemical elements:

Fluorine (F) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor (pdb code 4rcd). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor, PDB code: 4rcd:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 4rcd

Go back to Iodine Binding Sites List in 4rcd
Iodine binding site 1 out of 3 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I502

b:27.5
occ:1.00
O A:HOH771 3.4 37.5 1.0
O A:HOH636 3.5 27.6 1.0
OG A:SER105 3.5 25.3 1.0
CA A:GLU104 3.9 27.4 1.0
N A:SER105 3.9 23.2 1.0
N A:GLU104 3.9 27.2 1.0
C A:THR103 4.0 28.7 1.0
CD2 A:HIS45 4.0 20.8 1.0
C A:GLU104 4.0 24.3 1.0
O A:THR103 4.1 27.7 1.0
CE2 A:PHE109 4.1 22.0 1.0
CB A:SER105 4.2 24.7 1.0
CB A:HIS45 4.4 21.9 1.0
CG2 A:ILE102 4.4 22.1 1.0
O A:ILE102 4.5 23.5 1.0
CG A:HIS45 4.5 21.6 1.0
CA A:THR103 4.7 27.0 1.0
CA A:SER105 4.7 25.2 1.0
O A:GLU104 4.7 23.6 1.0
CD2 A:PHE109 4.8 23.0 1.0
C A:ILE102 4.8 23.4 1.0
N A:THR103 4.9 25.8 1.0
CB A:ALA43 4.9 18.9 1.0

Iodine binding site 2 out of 3 in 4rcd

Go back to Iodine Binding Sites List in 4rcd
Iodine binding site 2 out of 3 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I503

b:43.1
occ:1.00
O A:HOH743 3.0 29.7 0.5
N A:LYS107 3.6 24.1 1.0
O A:HOH611 3.6 23.7 1.0
O A:HOH684 3.7 33.7 1.0
NE2 A:HIS45 3.9 22.1 1.0
CA A:ASP106 4.2 25.2 1.0
OD1 A:ASP106 4.4 25.2 0.5
C A:ASP106 4.4 23.5 1.0
CA A:LYS107 4.4 24.9 1.0
CE1 A:HIS45 4.5 21.3 1.0
O A:SER105 4.5 23.0 1.0
CE2 A:PHE47 4.6 43.3 1.0
N A:ASP106 4.9 23.9 1.0
CZ A:PHE47 5.0 41.0 1.0

Iodine binding site 3 out of 3 in 4rcd

Go back to Iodine Binding Sites List in 4rcd
Iodine binding site 3 out of 3 in the Crystal Structure of BACE1 in Complex with A 2-Aminooxazoline 4- Azaxanthene Inhibitor


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 A 2-Aminooxazoline 4- Azaxanthene Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I504

b:45.1
occ:1.00
N A:GLN55 3.9 26.2 1.0
CA A:GLN55 4.0 26.5 1.0
CB A:GLN55 4.1 25.1 1.0
CB A:ARG54 4.2 24.9 1.0
C A:ARG54 4.3 26.7 1.0
O A:ARG54 4.8 24.8 1.0
O A:HOH760 4.8 34.2 1.0
CA A:ARG54 4.8 24.7 1.0
OE1 A:GLN55 4.9 23.5 1.0

Reference:

T.A.Dineen, K.Chen, A.C.Cheng, K.Derakhchan, O.Epstein, J.Esmay, D.Hickman, C.E.Kreiman, I.E.Marx, R.C.Wahl, P.H.Wen, M.M.Weiss, D.A.Whittington, S.Wood, R.T.Fremeau, R.D.White, V.F.Patel. Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-Yl)-3-((3-Methyloxetan-3-Yl) Ethynyl)-5'H-Spiro[Chromeno[2,3-B]Pyridine-5,4'-Oxazol]-2'- Amine (Amg-8718). J.Med.Chem. V. 57 9811 2014.
ISSN: ISSN 0022-2623
PubMed: 25363711
DOI: 10.1021/JM5012676
Page generated: Sun Dec 13 19:36:41 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy