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Chlorine in PDB 5f02: Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide

Enzymatic activity of Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide

All present enzymatic activity of Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide:
3.4.22.15;

Protein crystallography data

The structure of Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide, PDB code: 5f02 was solved by D.Banner, J.Benz, M.Stihle, A.Kuglstatter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.78 / 1.43
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.937, 57.492, 75.691, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 19.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide (pdb code 5f02). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide, PDB code: 5f02:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5f02

Go back to Chlorine Binding Sites List in 5f02
Chlorine binding site 1 out of 2 in the Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:34.0
occ:1.00
 CL2 A:5T9302 0.0 34.0 1.0
C18 A:5T9302 1.7 20.7 1.0
C19 A:5T9302 2.6 21.2 1.0
C17 A:5T9302 2.6 20.6 1.0
H41 A:5T9302 2.8 16.5 1.0
H50 A:5T9302 2.8 21.1 1.0
O15 A:5T9302 3.0 23.3 1.0
O A:HOH569 3.2 16.2 1.0
S7 A:5T9302 3.2 19.3 1.0
CE A:MET70 3.3 16.2 1.0
C3 A:5T9302 3.5 16.2 1.0
CD2 A:LEU69 3.5 18.0 1.0
H A:MET70 3.7 15.1 1.0
SD A:MET70 3.8 16.5 1.0
HA A:LEU69 3.8 16.6 1.0
C22 A:5T9302 3.9 23.4 1.0
C20 A:5T9302 3.9 25.1 1.0
CB A:ALA135 3.9 16.4 1.0
O A:HOH465 4.0 19.9 1.0
H39 A:5T9302 4.3 17.8 1.0
HB3 A:LEU69 4.4 16.7 1.0
C2 A:5T9302 4.4 17.4 1.0
C21 A:5T9302 4.4 29.4 1.0
CB A:ALA214 4.4 18.4 1.0
O A:HOH588 4.5 26.6 1.0
N A:MET70 4.5 14.5 1.0
HB2 A:MET70 4.5 15.8 1.0
O A:ALA214 4.6 17.0 1.0
O16 A:5T9302 4.6 21.3 1.0
H40 A:5T9302 4.6 16.9 1.0
C4 A:5T9302 4.7 17.9 1.0
CA A:LEU69 4.7 16.1 1.0
HA A:ALA135 4.7 15.3 1.0
CG A:LEU69 4.7 18.7 1.0
CB A:LEU69 4.8 16.5 1.0
H42 A:5T9302 4.8 17.5 1.0
CA A:ALA135 4.8 14.8 1.0
H52 A:5T9302 4.8 22.9 1.0
O24 A:5T9302 5.0 31.2 1.0
N A:ALA135 5.0 16.2 1.0

Chlorine binding site 2 out of 2 in 5f02

Go back to Chlorine Binding Sites List in 5f02
Chlorine binding site 2 out of 2 in the Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cathepsin L in Complex with (2S,4R)-4-(2-Chloro-4-Methoxy- Benzenesulfonyl)-1-[3-(5-Chloro-Pyridin-2-Yl)-Azetidine-3-Carbonyl]- Pyrrolidine-2-Carboxylic Acid (1-Cyano-Cyclopropyl)-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:21.7
occ:1.00
 CL3 A:5T9302 0.0 21.7 1.0
C35 A:5T9302 1.7 20.5 1.0
C36 A:5T9302 2.7 18.7 1.0
C34 A:5T9302 2.7 20.5 1.0
H62 A:5T9302 2.8 18.7 1.0
HA2 A:GLY68 2.9 16.2 1.0
O A:GLY61 2.9 17.2 1.0
H61 A:5T9302 2.9 20.2 1.0
HG3 A:GLU63 3.1 21.1 1.0
HA A:ASN62 3.2 15.6 1.0
HE2 A:TYR72 3.3 17.7 1.0
O A:HOH544 3.6 37.1 1.0
CG A:GLU63 3.8 21.9 1.0
CA A:GLY68 3.8 16.3 1.0
HB2 A:GLU63 3.8 21.2 1.0
CD A:GLU63 3.8 31.2 1.0
H A:GLU63 3.9 18.0 1.0
HD2 A:TYR72 3.9 16.0 1.0
C37 A:5T9302 4.0 17.2 1.0
C A:GLY61 4.0 17.2 1.0
OE1 A:GLU63 4.0 31.9 1.0
N33 A:5T9302 4.0 22.2 1.0
CA A:ASN62 4.1 15.8 1.0
CE2 A:TYR72 4.1 17.8 1.0
O A:GLY67 4.1 17.9 1.0
N A:GLU63 4.1 18.5 1.0
N A:GLY68 4.2 15.5 1.0
HG A:LEU69 4.3 18.0 1.0
CB A:GLU63 4.3 20.3 1.0
OE2 A:GLU63 4.3 35.8 1.0
C A:GLY67 4.3 16.4 1.0
C A:ASN62 4.4 16.5 1.0
HA3 A:GLY68 4.4 15.6 1.0
CD2 A:TYR72 4.4 16.1 1.0
C32 A:5T9302 4.5 19.3 1.0
N A:ASN62 4.5 17.7 1.0
C A:GLY68 4.5 15.0 1.0
HG2 A:GLU63 4.6 23.0 1.0
H A:GLY68 4.6 15.9 1.0
OD1 A:ASN62 4.6 16.2 1.0
H A:LEU69 4.7 15.5 1.0
H63 A:5T9302 4.8 17.1 1.0
N A:LEU69 4.8 16.3 1.0
CA A:GLU63 4.9 19.2 1.0
HA3 A:GLY61 5.0 17.4 1.0

Reference:

B.Kuhn, W.Guba, J.Hert, D.Banner, C.Bissantz, S.Ceccarelli, W.Haap, M.Korner, A.Kuglstatter, C.Lerner, P.Mattei, W.Neidhart, E.Pinard, M.G.Rudolph, T.Schulz-Gasch, T.Woltering, M.Stahl. A Real-World Perspective on Molecular Design. J.Med.Chem. V. 59 4087 2016.
ISSN: ISSN 0022-2623
PubMed: 26878596
DOI: 10.1021/ACS.JMEDCHEM.5B01875
Page generated: Fri Jul 26 07:35:31 2024

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