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Chlorine in PDB 4xbb: 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate

Enzymatic activity of 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate

All present enzymatic activity of 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate:
3.4.22.66;

Protein crystallography data

The structure of 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate, PDB code: 4xbb was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, A.C.G.Kankanamalage, Y.Kim, P.M.Weerawarna, R.A.Z.Uy, V.C.Damalanka, S.R.Mandadapu, K.R.Alliston, W.C.Groutas, K.-O.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.32 / 1.85
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 124.171, 124.171, 49.969, 90.00, 90.00, 120.00
R / Rfree (%) 16.3 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate (pdb code 4xbb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate, PDB code: 4xbb:

Chlorine binding site 1 out of 1 in 4xbb

Go back to Chlorine Binding Sites List in 4xbb
Chlorine binding site 1 out of 1 in the 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.85A Resolution Structure of Norovirus 3CL Protease Complex with A Covalently Bound Dipeptidyl Inhibitor Diethyl [(1R,2S)-2-[(N-{[(3- Chlorobenzyl)Oxy]Carbonyl}-3-Cyclohexyl-L-Alanyl)Amino]-1-Hydroxy-3- (2-Oxo-2H-Pyrrol-3-Yl)Propyl]Phosphonate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:44.5
occ:1.00
 CL A:3ZR201 0.0 44.5 1.0
C09 A:3ZR201 1.8 38.5 1.0
C11 A:3ZR201 2.7 36.5 1.0
C08 A:3ZR201 2.7 40.6 1.0
CG2 A:VAL168 3.7 18.1 1.0
C07 A:3ZR201 3.9 43.8 1.0
N A:THR161 3.9 20.0 1.0
C A:ALA160 3.9 21.4 1.0
C05 A:3ZR201 3.9 40.3 1.0
CG2 A:THR161 4.0 22.8 1.0
CA A:ALA160 4.1 16.6 1.0
N A:ALA160 4.1 16.0 1.0
CB A:ALA159 4.1 17.7 1.0
CD1 A:ILE109 4.3 25.8 1.0
CG1 A:ILE109 4.3 21.9 1.0
C06 A:3ZR201 4.4 37.9 1.0
C A:ALA159 4.4 15.3 1.0
O A:ALA160 4.4 17.4 1.0
CA A:THR161 4.6 24.0 1.0
O A:THR166 4.6 16.9 1.0
CB A:VAL168 4.6 15.9 1.0
O A:ALA159 4.7 11.8 1.0
CB A:THR161 4.9 22.5 1.0
CA A:ALA159 5.0 14.0 1.0

Reference:

A.C.Galasiti Kankanamalage, Y.Kim, P.M.Weerawarna, R.A.Uy, V.C.Damalanka, S.R.Mandadapu, K.R.Alliston, N.Mehzabeen, K.P.Battaile, S.Lovell, K.O.Chang, W.Groutas. Structure-Guided Design and Optimization of Dipeptidyl Inhibitors of Norovirus 3CL Protease. Structure-Activity Relationships and Biochemical, X-Ray Crystallographic, Cell-Based, and in Vivo Studies. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25761614
DOI: 10.1021/JM5019934
Page generated: Fri Jul 26 03:21:37 2024

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