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Chlorine in PDB 2xu1: Cathepsin L with A Nitrile Inhibitor

Enzymatic activity of Cathepsin L with A Nitrile Inhibitor

All present enzymatic activity of Cathepsin L with A Nitrile Inhibitor:
3.4.22.15;

Protein crystallography data

The structure of Cathepsin L with A Nitrile Inhibitor, PDB code: 2xu1 was solved by D.W.Banner, J.M.Benz, S.Steinbacher, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.52 / 1.45
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 57.360, 62.705, 68.243, 105.62, 93.24, 115.45
R / Rfree (%) 23.367 / 27.217

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cathepsin L with A Nitrile Inhibitor (pdb code 2xu1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Cathepsin L with A Nitrile Inhibitor, PDB code: 2xu1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2xu1

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Chlorine binding site 1 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1221

b:14.3
occ:1.00
 CL2 A:4241221 0.0 14.3 1.0
C23 A:4241221 1.7 10.2 1.0
C33 A:4241221 2.7 11.0 1.0
C7 A:4241221 2.7 10.1 1.0
O18 A:4241221 2.9 9.2 1.0
O A:HOH2094 3.0 7.7 1.0
S1 A:4241221 3.2 9.6 1.0
C4 A:4241221 3.5 9.2 1.0
CE A:MET70 3.5 6.4 1.0
CD2 A:LEU69 3.6 8.7 1.0
O A:HOH2208 3.7 8.4 1.0
SD A:MET70 3.7 5.9 1.0
C35 A:4241221 3.9 10.8 1.0
C29 A:4241221 4.0 10.4 1.0
CB A:ALA135 4.0 7.9 1.0
O A:HOH2093 4.3 11.8 1.0
C34 A:4241221 4.5 10.9 1.0
N A:MET70 4.5 6.2 1.0
C8 A:4241221 4.5 9.4 1.0
CA A:LEU69 4.6 7.0 1.0
O19 A:4241221 4.6 9.6 1.0
CB A:LEU69 4.6 7.2 1.0
O A:ALA214 4.6 7.8 1.0
CG A:LEU69 4.7 7.6 1.0
CB A:ALA214 4.7 8.3 1.0
C9 A:4241221 4.7 8.9 1.0
CA A:ALA135 4.9 6.9 1.0

Chlorine binding site 2 out of 8 in 2xu1

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Chlorine binding site 2 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1221

b:12.6
occ:1.00
 CL3 A:4241221 0.0 12.6 1.0
C27 A:4241221 1.7 10.0 1.0
C31 A:4241221 2.7 10.3 1.0
C30 A:4241221 2.8 10.2 1.0
O A:GLY61 3.0 8.1 1.0
CG A:GLU63 3.7 10.9 1.0
CA A:GLY68 3.8 7.6 1.0
O A:HOH2087 3.8 11.3 1.0
CD A:GLU63 3.9 12.6 1.0
C26 A:4241221 4.0 10.5 1.0
C25 A:4241221 4.0 10.2 1.0
CE2 A:TYR72 4.1 7.7 1.0
C A:GLY61 4.1 7.5 1.0
OE2 A:GLU63 4.1 15.5 1.0
CA A:ASN62 4.3 7.5 1.0
N A:GLY68 4.3 7.9 1.0
O A:GLY67 4.3 8.1 1.0
N A:GLU63 4.4 8.5 1.0
OE1 A:GLU63 4.4 14.7 1.0
CD2 A:TYR72 4.4 7.6 1.0
C A:GLY68 4.5 6.9 1.0
C17 A:4241221 4.6 10.1 1.0
C A:GLY67 4.6 8.2 1.0
C A:ASN62 4.6 8.2 1.0
OD1 A:ASN62 4.6 7.0 1.0
N A:ASN62 4.7 7.4 1.0
CB A:GLU63 4.7 10.3 1.0
N A:LEU69 4.8 6.7 1.0
CG A:LEU69 4.9 7.6 1.0

Chlorine binding site 3 out of 8 in 2xu1

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Chlorine binding site 3 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1221

b:14.3
occ:1.00
 CL2 B:4241221 0.0 14.3 1.0
C23 B:4241221 1.7 9.3 1.0
C33 B:4241221 2.6 9.9 1.0
C7 B:4241221 2.7 9.1 1.0
O18 B:4241221 2.9 8.5 1.0
O B:HOH2091 3.1 7.6 1.0
S1 B:4241221 3.2 8.2 1.0
CE B:MET70 3.5 6.5 1.0
C4 B:4241221 3.5 8.6 1.0
SD B:MET70 3.8 6.0 1.0
C35 B:4241221 3.9 9.7 1.0
CD2 B:LEU69 3.9 8.4 1.0
C29 B:4241221 4.0 9.2 1.0
CB B:ALA135 4.0 7.0 1.0
O B:HOH2213 4.2 8.3 1.0
CB B:ALA214 4.3 7.5 1.0
O B:HOH2090 4.3 11.0 1.0
N B:MET70 4.4 6.6 1.0
C34 B:4241221 4.5 9.6 1.0
C8 B:4241221 4.5 8.9 1.0
CA B:LEU69 4.5 7.0 1.0
O19 B:4241221 4.5 8.3 1.0
CB B:LEU69 4.6 7.3 1.0
O B:ALA214 4.6 7.3 1.0
C9 B:4241221 4.7 8.7 1.0
CA B:ALA135 4.9 6.4 1.0
CG B:LEU69 4.9 7.7 1.0

Chlorine binding site 4 out of 8 in 2xu1

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Chlorine binding site 4 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1221

b:11.2
occ:1.00
 CL3 B:4241221 0.0 11.2 1.0
C27 B:4241221 1.8 10.0 1.0
C31 B:4241221 2.7 9.8 1.0
C30 B:4241221 2.8 10.0 1.0
O B:GLY61 3.0 8.8 1.0
O B:HOH2084 3.8 13.3 1.0
CG B:GLU63 4.0 11.5 1.0
CA B:GLY68 4.0 7.9 1.0
C26 B:4241221 4.0 9.7 1.0
C B:GLY61 4.0 8.6 1.0
CE2 B:TYR72 4.1 8.2 1.0
C25 B:4241221 4.1 9.8 1.0
CD B:GLU63 4.2 12.4 1.0
CA B:ASN62 4.3 8.3 1.0
CD2 B:TYR72 4.3 7.9 1.0
N B:GLY68 4.5 8.0 1.0
OE2 B:GLU63 4.5 15.6 1.0
N B:GLU63 4.6 8.7 1.0
C17 B:4241221 4.6 9.6 1.0
C B:GLY68 4.6 7.5 1.0
N B:ASN62 4.6 8.1 1.0
CG B:LEU69 4.6 7.7 1.0
O B:GLY67 4.6 8.5 1.0
OD1 B:ASN62 4.7 7.5 1.0
C B:ASN62 4.7 8.5 1.0
OE1 B:GLU63 4.7 13.8 1.0
N B:LEU69 4.8 7.3 1.0
CB B:GLU63 4.8 10.1 1.0
C B:GLY67 4.8 8.7 1.0

Chlorine binding site 5 out of 8 in 2xu1

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Chlorine binding site 5 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1221

b:20.5
occ:1.00
 CL2 C:4241221 0.0 20.5 1.0
C23 C:4241221 1.7 16.8 1.0
C7 C:4241221 2.7 16.9 1.0
C33 C:4241221 2.7 17.7 1.0
O18 C:4241221 2.8 15.6 1.0
O C:HOH2058 3.1 12.1 1.0
S1 C:4241221 3.1 17.3 1.0
C4 C:4241221 3.4 15.8 1.0
CD2 C:LEU69 3.4 14.7 1.0
CE C:MET70 3.4 11.3 1.0
SD C:MET70 3.6 10.2 1.0
C29 C:4241221 4.0 17.4 1.0
C35 C:4241221 4.0 18.3 1.0
CB C:ALA135 4.0 14.2 1.0
O C:HOH2156 4.2 12.8 1.0
N C:MET70 4.4 11.1 1.0
C8 C:4241221 4.4 16.1 1.0
CA C:LEU69 4.4 12.2 1.0
C34 C:4241221 4.5 18.4 1.0
O19 C:4241221 4.5 16.3 1.0
CB C:ALA214 4.5 14.3 1.0
CB C:LEU69 4.6 12.3 1.0
CG C:LEU69 4.6 13.8 1.0
C9 C:4241221 4.6 15.2 1.0
O C:ALA214 4.8 12.6 1.0
CA C:ALA135 4.8 12.8 1.0
O C:GLY68 4.9 13.0 1.0
C C:LEU69 4.9 12.0 1.0

Chlorine binding site 6 out of 8 in 2xu1

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Chlorine binding site 6 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1221

b:15.3
occ:1.00
 CL3 C:4241221 0.0 15.3 1.0
C27 C:4241221 1.8 15.0 1.0
C30 C:4241221 2.7 16.3 1.0
C31 C:4241221 2.7 15.7 1.0
O C:GLY61 3.2 13.3 1.0
OE2 C:GLU63 3.9 17.4 1.0
CD C:GLU63 3.9 17.2 1.0
C26 C:4241221 4.0 15.8 1.0
C25 C:4241221 4.0 15.8 1.0
CA C:GLY68 4.0 13.1 1.0
CG C:GLU63 4.0 14.8 1.0
C C:GLY61 4.3 12.7 1.0
CA C:ASN62 4.4 12.6 1.0
OE1 C:GLU63 4.4 18.1 1.0
CE2 C:TYR72 4.4 13.6 1.0
O C:GLY67 4.4 14.2 1.0
N C:GLY68 4.5 13.7 1.0
N C:GLU63 4.5 14.2 1.0
C17 C:4241221 4.6 16.1 1.0
C C:GLY68 4.6 12.6 1.0
CD2 C:TYR72 4.7 12.5 1.0
C C:GLY67 4.7 13.7 1.0
CB C:GLU63 4.7 15.2 1.0
C C:ASN62 4.7 13.4 1.0
OD1 C:ASN62 4.7 12.3 1.0
N C:LEU69 4.8 12.4 1.0
N C:ASN62 4.8 12.8 1.0
CG C:LEU69 5.0 13.8 1.0

Chlorine binding site 7 out of 8 in 2xu1

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Chlorine binding site 7 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1221

b:20.1
occ:1.00
 CL2 D:4241221 0.0 20.1 1.0
C23 D:4241221 1.7 15.5 1.0
C33 D:4241221 2.7 15.8 1.0
C7 D:4241221 2.7 15.0 1.0
O18 D:4241221 3.0 13.8 1.0
O D:HOH2061 3.1 12.7 1.0
S1 D:4241221 3.2 13.5 1.0
CE D:MET70 3.3 10.8 1.0
C4 D:4241221 3.5 14.5 1.0
CD2 D:LEU69 3.8 13.2 1.0
SD D:MET70 3.9 10.0 1.0
CB D:ALA135 3.9 11.4 1.0
C35 D:4241221 3.9 16.4 1.0
C29 D:4241221 4.0 15.4 1.0
O D:HOH2132 4.0 12.3 1.0
CB D:ALA214 4.3 13.5 1.0
C34 D:4241221 4.5 15.2 1.0
C8 D:4241221 4.5 14.0 1.0
O D:ALA214 4.5 12.5 1.0
N D:MET70 4.5 10.9 1.0
O19 D:4241221 4.6 14.2 1.0
CA D:LEU69 4.7 11.5 1.0
CB D:LEU69 4.7 11.9 1.0
C9 D:4241221 4.8 13.5 1.0
CG D:LEU69 4.8 12.6 1.0
CA D:ALA135 4.9 11.1 1.0

Chlorine binding site 8 out of 8 in 2xu1

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Chlorine binding site 8 out of 8 in the Cathepsin L with A Nitrile Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Cathepsin L with A Nitrile Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1221

b:16.2
occ:1.00
 CL3 D:4241221 0.0 16.2 1.0
C27 D:4241221 1.8 14.1 1.0
C30 D:4241221 2.7 14.9 1.0
C31 D:4241221 2.8 14.4 1.0
O D:GLY61 3.1 14.1 1.0
CD D:GLU63 3.7 18.2 1.0
OE2 D:GLU63 3.8 20.7 1.0
CG D:GLU63 3.9 16.2 1.0
CA D:GLY68 4.0 12.4 1.0
C25 D:4241221 4.0 14.9 1.0
C26 D:4241221 4.1 14.7 1.0
C D:GLY61 4.1 13.3 1.0
OE1 D:GLU63 4.2 18.5 1.0
CE2 D:TYR72 4.2 14.2 1.0
N D:GLY68 4.4 12.0 1.0
CA D:ASN62 4.4 13.4 1.0
CD2 D:TYR72 4.5 13.3 1.0
C D:GLY68 4.5 11.6 1.0
C17 D:4241221 4.6 15.2 1.0
N D:GLU63 4.6 14.2 1.0
CB D:GLU63 4.7 15.5 1.0
O D:GLY67 4.7 13.6 1.0
CG D:LEU69 4.7 12.6 1.0
N D:ASN62 4.7 13.1 1.0
C D:GLY67 4.8 13.0 1.0
N D:LEU69 4.8 11.4 1.0
C D:ASN62 4.8 14.0 1.0
OD1 D:ASN62 4.8 12.5 1.0

Reference:

L.A.Hardegger, B.Kuhn, B.Spinnler, L.Anselm, R.Ecabert, M.Stihle, B.Gsell, R.Thoma, J.Diez, J.Benz, J.M.Plancher, G.Hartmann, D.W.Banner, W.Haap, F.Diederich. Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl. V. 50 314 2011.
ISSN: ISSN 1433-7851
PubMed: 21184410
DOI: 10.1002/ANIE.201006781
Page generated: Sat Jul 20 14:11:32 2024

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