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Chlorine in PDB 4x6j: 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: 4x6j 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) 45.99 / 1.59
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.219, 44.403, 51.354, 90.00, 116.42, 90.00
R / Rfree (%) 18.3 / 23.8

Other elements in 4x6j:

The structure of Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors. also contains other interesting chemical elements:

Potassium (K) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors. (pdb code 4x6j). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors., PDB code: 4x6j:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4x6j

Go back to Chlorine Binding Sites List in 4x6j
Chlorine binding site 1 out of 2 in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl302

b:36.6
occ:1.00
 N A:CYS96 3.0 15.3 1.0
O A:HOH402 3.1 30.4 1.0
O A:HOH447 3.3 15.2 1.0
O2 A:GOL301 3.3 31.2 1.0
O1 A:GOL301 3.5 40.9 1.0
CB A:CYS96 3.7 16.8 1.0
CB A:SER95 3.7 18.2 0.4
CA A:SER95 3.9 17.0 0.4
CA A:SER95 3.9 18.2 0.6
C A:SER95 3.9 15.4 1.0
CB A:SER95 3.9 21.1 0.6
CA A:CYS96 3.9 15.5 1.0
OG A:SER95 4.0 18.2 0.4
O A:CYS96 4.1 20.0 1.0
O A:HOH502 4.2 29.4 1.0
C1 A:GOL301 4.4 37.1 1.0
C2 A:GOL301 4.4 37.5 1.0
C A:CYS96 4.5 16.6 1.0
OG A:SER95 4.9 24.5 0.6

Chlorine binding site 2 out of 2 in 4x6j

Go back to Chlorine Binding Sites List in 4x6j
Chlorine binding site 2 out of 2 in the Development of N-(Functionalized Benzoyl)-Homocycloleucyl- Glycinonitriles As Potent Cathepsin K Inhibitors.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 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:Cl307

b:27.3
occ:1.00
 CL2 A:3Y2307 0.0 27.3 1.0
C18 A:3Y2307 1.8 20.4 1.0
C19 A:3Y2307 2.7 19.9 1.0
C17 A:3Y2307 2.8 19.9 1.0
O A:GLU59 3.7 14.7 1.0
C20 A:3Y2307 4.0 19.0 1.0
C16 A:3Y2307 4.0 21.0 1.0
CA A:ASN60 4.1 11.9 1.0
O A:HOH614 4.2 38.7 1.0
N A:ASP61 4.3 13.1 1.0
O A:HOH494 4.3 31.3 1.0
OD1 A:ASN60 4.3 11.3 1.0
C A:ASN60 4.4 13.8 1.0
C15 A:3Y2307 4.6 18.2 1.0
CB A:ASP61 4.6 15.1 1.0
O A:GLY65 4.6 13.7 1.0
CA A:GLY66 4.7 11.5 1.0
C A:GLU59 4.7 14.8 1.0
N A:ASN60 4.9 12.6 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: Sat Dec 12 11:19:38 2020

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