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Chlorine in PDB 7ltj: Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040

Enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040

All present enzymatic activity of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040:
3.4.22.69;

Protein crystallography data

The structure of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040, PDB code: 7ltj was solved by A.Kovalevsky, D.W.Kneller, L.Coates, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.93 / 1.80
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 55.231, 81.466, 88.808, 90, 96.56, 90
R / Rfree (%) 16.2 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040 (pdb code 7ltj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040, PDB code: 7ltj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7ltj

Go back to Chlorine Binding Sites List in 7ltj
Chlorine binding site 1 out of 2 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:43.0
occ:1.00
CL15 A:YD1401 0.0 43.0 1.0
C14 A:YD1401 1.8 40.9 1.0
C16 A:YD1401 2.7 32.2 1.0
C13 A:YD1401 2.7 40.6 1.0
CL17 A:YD1401 3.2 44.2 1.0
N A:ARG188 3.7 31.7 1.0
C A:ASP187 3.7 38.5 1.0
CA A:ASP187 3.8 24.4 1.0
C A:ARG188 3.8 46.1 1.0
SD A:MET165 3.8 41.5 1.0
O A:ARG188 3.8 39.8 1.0
C12 A:YD1401 4.0 36.0 1.0
C10 A:YD1401 4.0 34.2 1.0
CA A:ARG188 4.1 40.3 1.0
CD2 A:HIS41 4.2 25.5 1.0
N A:GLN189 4.2 50.4 1.0
CB A:ASP187 4.2 28.1 1.0
O A:ASP187 4.3 34.2 1.0
CG A:GLN189 4.3 59.3 1.0
CB A:MET165 4.3 28.0 1.0
C11 A:YD1401 4.5 39.7 1.0
CA A:GLN189 4.6 49.4 1.0
OE1 A:GLN189 4.7 73.0 1.0
O A:VAL186 4.7 27.3 1.0
CG A:MET165 4.7 28.3 1.0
CD A:GLN189 4.8 73.5 1.0
O A:HIS164 4.8 27.8 1.0
CG A:HIS41 4.8 29.3 1.0
NE2 A:HIS41 4.9 31.0 1.0

Chlorine binding site 2 out of 2 in 7ltj

Go back to Chlorine Binding Sites List in 7ltj
Chlorine binding site 2 out of 2 in the Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room-Temperature X-Ray Structure of Sars-Cov-2 Main Protease (3CL Mpro) in Complex with A Non-Covalent Inhibitor Mcule-5948770040 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:44.2
occ:1.00
CL17 A:YD1401 0.0 44.2 1.0
C13 A:YD1401 1.7 40.6 1.0
C12 A:YD1401 2.7 36.0 1.0
C14 A:YD1401 2.8 40.9 1.0
CL15 A:YD1401 3.2 43.0 1.0
O A:ASP187 3.4 34.2 1.0
OH A:TYR54 3.4 34.9 1.0
CB A:HIS41 3.6 24.7 1.0
C A:ASP187 3.8 38.5 1.0
CA A:ARG188 3.8 40.3 1.0
C11 A:YD1401 4.0 39.7 1.0
C16 A:YD1401 4.0 32.2 1.0
N A:ARG188 4.1 31.7 1.0
N A:GLN189 4.1 50.4 1.0
C A:ARG188 4.3 46.1 1.0
CG A:GLN189 4.3 59.3 1.0
CG A:HIS41 4.3 29.3 1.0
O A:MET49 4.3 53.3 1.0
SG A:CYS44 4.3 45.1 1.0
CG A:MET49 4.4 61.1 1.0
CA A:MET49 4.5 57.3 1.0
CD2 A:HIS41 4.5 25.5 1.0
CB A:MET49 4.5 54.9 1.0
C10 A:YD1401 4.6 34.2 1.0
CG A:PRO52 4.7 47.6 1.0
CA A:ASP187 4.8 24.4 1.0
CZ A:TYR54 4.8 31.3 1.0
CB A:ASP187 4.8 28.1 1.0
CA A:HIS41 4.9 28.9 1.0
C A:MET49 4.9 61.9 1.0
CB A:CYS44 4.9 41.1 1.0

Reference:

A.Clyde, S.Galanie, D.W.Kneller, H.Ma, V.Kertesz, L.Coates, A.Brace, A.Trifan, B.Blaiszik, K.Chard, R.Chard, Z.Li, Y.Babuji, I.Foster, T.Brettin, H.Lee, A.Merzky, M.Titov, M.Turilli, L.Tan, H.Van Dam, J.Schmidt, S.Jha, A.Kovalevsky, A.Ramanathan, M.Head, R.Stevens. High Throughput Virtual Screening and Validation of A Non-Covalent Inhibitor of the Sars-Cov-2 Main Protease To Be Published.
Page generated: Sun Jul 13 03:51:33 2025

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