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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

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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

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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

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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

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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: Sat Dec 12 10:24:45 2020

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