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Bromine in PDB 4x6i: Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.

Enzymatic activity of Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.

All present enzymatic activity of Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.:
3.4.22.38;

Protein crystallography data

The structure of Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors., PDB code: 4x6i was solved by J.Borisek, B.Mohar, M.Vizovisek, P.Sosnowski, D.Turk, B.Turk, M.Novic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.28 / 1.87
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.459, 54.450, 87.870, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 23.7

Bromine Binding Sites:

The binding sites of Bromine atom in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors. (pdb code 4x6i). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors., PDB code: 4x6i:

Bromine binding site 1 out of 1 in 4x6i

Go back to Bromine Binding Sites List in 4x6i
Bromine binding site 1 out of 1 in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:17.6
occ:1.00
 BR2 A:3Y1301 0.0 17.6 1.0
C18 A:3Y1301 1.9 11.4 1.0
C17 A:3Y1301 2.8 9.9 1.0
C19 A:3Y1301 2.9 10.2 1.0
O A:GLU59 3.3 5.5 1.0
CA A:ASN60 3.9 5.3 1.0
OD1 A:ASN60 4.1 4.5 1.0
C16 A:3Y1301 4.1 9.0 1.0
C20 A:3Y1301 4.2 8.8 1.0
OD2 A:ASP61 4.2 9.1 1.0
CG A:ASP61 4.2 8.2 1.0
N A:ASP61 4.3 5.8 1.0
C A:ASN60 4.3 5.4 1.0
C A:GLU59 4.3 5.7 1.0
OD1 A:ASP61 4.3 11.4 1.0
N A:ASN60 4.5 5.3 1.0
CA A:GLY66 4.7 5.9 1.0
C15 A:3Y1301 4.7 8.1 1.0
CB A:ASN60 4.8 5.0 1.0
ND2 A:ASN70 4.8 5.1 1.0
CG A:ASN60 4.8 4.9 1.0
O A:GLY65 4.9 5.8 1.0
CB A:ASP61 4.9 7.3 1.0

Reference:

J.Borisek, M.Vizovisek, P.Sosnowski, B.Turk, D.Turk, B.Mohar, M.Novic. Development of N-(Functionalized Benzoyl)-Homocycloleucyl-Glycinonitriles As Potent Cathepsin K Inhibitors. J.Med.Chem. V. 58 6928 2015.
ISSN: ISSN 0022-2623
PubMed: 26280490
DOI: 10.1021/ACS.JMEDCHEM.5B00746
Page generated: Wed Jul 10 23:01:27 2024

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