Atomistry » Chlorine » PDB 4aqi-4azo » 4axm
Atomistry »
  Chlorine »
    PDB 4aqi-4azo »
      4axm »

Chlorine in PDB 4axm: Triazine Cathepsin Inhibitor Complex

Enzymatic activity of Triazine Cathepsin Inhibitor Complex

All present enzymatic activity of Triazine Cathepsin Inhibitor Complex:
3.4.22.15;

Protein crystallography data

The structure of Triazine Cathepsin Inhibitor Complex, PDB code: 4axm was solved by V.Ehmke, F.Diederich, D.W.Banner, J.Benz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.97 / 2.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.842, 134.781, 140.920, 90.00, 90.00, 90.00
R / Rfree (%) 18.777 / 25.716

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Triazine Cathepsin Inhibitor Complex (pdb code 4axm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Triazine Cathepsin Inhibitor Complex, PDB code: 4axm:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 1 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1222

b:89.9
occ:1.00
 CL A:V651222 0.0 89.9 1.0
C25 A:V651222 1.8 77.0 1.0
C26 A:V651222 2.7 73.7 1.0
C24 A:V651222 2.7 71.3 1.0
O A:GLY61 3.6 47.3 1.0
OE1 A:GLU63 3.7 69.6 1.0
CA A:GLY68 3.7 40.2 1.0
N A:GLY68 4.0 40.6 1.0
C27 A:V651222 4.0 76.0 1.0
C23 A:V651222 4.0 68.1 1.0
O A:GLY67 4.1 48.3 1.0
C A:GLY67 4.2 43.0 1.0
C A:GLY68 4.4 41.3 1.0
CE2 A:TYR72 4.4 45.2 1.0
C22 A:V651222 4.5 73.0 1.0
CA A:ASN62 4.7 44.2 1.0
C A:GLY61 4.7 43.4 1.0
CD A:GLU63 4.8 73.7 1.0
CD2 A:TYR72 4.8 44.0 1.0
N A:GLU63 4.8 48.6 1.0
N A:LEU69 4.9 42.5 1.0
CB A:GLU63 4.9 60.5 1.0
C A:ASN62 4.9 47.1 1.0
O A:GLY68 4.9 42.9 1.0

Chlorine binding site 2 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 2 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1222

b:73.6
occ:1.00
 CL B:V651222 0.0 73.6 1.0
C25 B:V651222 1.8 70.2 1.0
C24 B:V651222 2.7 66.2 1.0
C26 B:V651222 2.8 64.6 1.0
O B:GLY61 3.8 53.5 1.0
C23 B:V651222 4.0 59.6 1.0
CA B:GLY68 4.0 37.9 1.0
N B:GLY68 4.0 37.8 1.0
C27 B:V651222 4.1 58.4 1.0
C B:GLY67 4.3 40.0 1.0
C22 B:V651222 4.5 54.4 1.0
O B:GLY67 4.5 40.2 1.0
C B:GLY68 4.6 37.4 1.0
OE1 B:GLU63 4.6 72.7 1.0
CB B:GLU63 4.6 56.1 1.0
N B:GLU63 4.9 51.1 1.0
O B:GLY68 4.9 37.4 1.0
CA B:GLY67 5.0 42.7 1.0

Chlorine binding site 3 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 3 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1222

b:83.6
occ:1.00
 CL F:V651222 0.0 83.6 1.0
C25 F:V651222 1.8 76.7 1.0
C24 F:V651222 2.7 74.2 1.0
C26 F:V651222 2.8 73.6 1.0
CA F:GLY68 3.6 42.9 1.0
OE1 F:GLU63 3.7 69.9 1.0
N F:GLY68 3.8 42.7 1.0
CG F:GLU63 3.9 56.5 1.0
CD F:GLU63 4.0 66.8 1.0
O F:GLY61 4.0 49.4 1.0
C F:GLY67 4.0 44.6 1.0
C23 F:V651222 4.0 75.1 1.0
O F:GLY67 4.0 43.5 1.0
C27 F:V651222 4.1 74.8 1.0
C F:GLY68 4.3 42.9 1.0
NE L:ARG206 4.4 86.6 1.0
CZ L:ARG206 4.5 91.8 1.0
C22 F:V651222 4.6 75.3 1.0
NH2 L:ARG206 4.6 92.6 1.0
O F:GLY68 4.8 44.1 1.0
CB F:GLU63 4.8 51.2 1.0
N F:LEU69 4.8 41.4 1.0
CD L:ARG206 4.8 77.3 1.0
OE2 F:GLU63 4.9 69.8 1.0
O F:ASN66 4.9 57.2 1.0
N F:GLU63 4.9 49.9 1.0
CE2 F:TYR72 5.0 58.9 1.0

Chlorine binding site 4 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 4 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl1222

b:0.9
occ:1.00
 CL I:V651222 0.0 0.9 1.0
C25 I:V651222 1.7 0.7 1.0
C26 I:V651222 2.7 0.7 1.0
C24 I:V651222 2.7 0.8 1.0
O I:GLY61 3.8 57.3 1.0
OE1 I:GLU63 3.9 94.9 1.0
CA I:GLY68 4.0 45.6 1.0
C27 I:V651222 4.0 0.6 1.0
C23 I:V651222 4.0 0.3 1.0
N I:GLY68 4.4 46.9 1.0
C I:GLY68 4.5 47.1 1.0
C22 I:V651222 4.5 0.2 1.0
CE2 I:TYR72 4.7 61.0 1.0
C I:GLY67 4.7 49.5 1.0
O I:GLY67 4.7 49.3 1.0
N I:LEU69 4.9 46.8 1.0
CG I:LEU69 4.9 44.5 1.0
O I:GLY68 4.9 49.6 1.0
C I:GLY61 5.0 55.3 1.0

Chlorine binding site 5 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 5 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl1222

b:0.1
occ:1.00
 CL L:V651222 0.0 0.1 1.0
C25 L:V651222 1.8 91.3 1.0
C24 L:V651222 2.7 84.2 1.0
C26 L:V651222 2.7 85.1 1.0
OE1 L:GLU63 4.0 0.8 1.0
C23 L:V651222 4.0 85.2 1.0
C27 L:V651222 4.0 85.6 1.0
O L:GLY61 4.1 87.2 1.0
CD L:GLU63 4.1 0.6 1.0
O L:GLY67 4.1 58.4 1.0
CA L:GLY68 4.2 51.9 1.0
C L:GLY67 4.3 59.1 1.0
N L:GLY68 4.3 53.8 1.0
OE2 L:GLU63 4.4 0.5 1.0
C22 L:V651222 4.5 85.2 1.0
CG L:GLU63 4.6 95.5 1.0
C L:GLY68 4.7 49.4 1.0
CD A:ARG206 4.8 66.0 1.0
CE2 L:TYR72 4.9 81.0 1.0
CB L:GLU63 4.9 86.0 1.0
O L:GLY68 4.9 48.2 1.0
CA L:ASN62 5.0 78.3 1.0

Chlorine binding site 6 out of 6 in 4axm

Go back to Chlorine Binding Sites List in 4axm
Chlorine binding site 6 out of 6 in the Triazine Cathepsin Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Triazine Cathepsin Inhibitor Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Cl1222

b:0.6
occ:1.00
 CL O:V651222 0.0 0.6 1.0
C25 O:V651222 1.8 0.7 1.0
C26 O:V651222 2.7 0.4 1.0
C24 O:V651222 2.8 0.3 1.0
O O:GLY61 3.8 64.5 1.0
C27 O:V651222 4.0 0.6 1.0
C23 O:V651222 4.0 0.7 1.0
CE2 O:TYR72 4.1 74.7 1.0
OE1 O:GLU63 4.3 0.7 1.0
CA O:GLY68 4.3 63.0 1.0
C22 O:V651222 4.5 0.1 1.0
CD2 O:TYR72 4.6 74.8 1.0
C O:GLY68 4.6 59.5 1.0
N O:GLY68 4.8 67.7 1.0
CD O:GLU63 4.8 98.2 1.0
C O:GLY61 4.9 67.7 1.0
O O:GLY67 4.9 80.9 1.0
O O:GLY68 5.0 56.0 1.0

Reference:

V.Ehmke, E.Winkler, D.W.Banner, W.Haap, W.B.Schweizer, M.Rottmann, M.Kaiser, C.Freymond, T.Schirmeister, F.Diederich. Optimization of Triazine Nitriles As Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L Chemmedchem V. 8 967 2013.
ISSN: ISSN 1860-7179
PubMed: 23658062
DOI: 10.1002/CMDC.201300112
Page generated: Sun Jul 21 09:30:49 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy