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Bromine in PDB 7rmb: Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78

Enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78

All present enzymatic activity of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78:
3.4.22.69;

Protein crystallography data

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78, PDB code: 7rmb 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) 25.97 / 2.00
Space group I 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 52.197, 81.708, 91.251, 90, 95.64, 90
R / Rfree (%) 15.9 / 19.4

Other elements in 7rmb:

The structure of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78 (pdb code 7rmb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78, PDB code: 7rmb:

Bromine binding site 1 out of 1 in 7rmb

Go back to Bromine Binding Sites List in 7rmb
Bromine binding site 1 out of 1 in the Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Room Temperature X-Ray Structure of Sars-Cov-2 Main Protease (Mpro) in Complex with Hl-3-78 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:44.8
occ:1.00
 BR24 A:5Z7401 0.0 44.8 1.0
C13 A:5Z7401 1.9 42.1 1.0
C14 A:5Z7401 2.9 36.7 1.0
C12 A:5Z7401 2.9 38.0 1.0
CL23 A:5Z7401 3.3 43.4 1.0
OH A:TYR54 3.5 34.9 1.0
O A:ASP187 3.6 34.0 1.0
CB A:HIS41 3.7 28.8 1.0
CA A:ARG188 3.9 44.0 1.0
C A:ASP187 3.9 40.0 1.0
CG A:MET49 4.0 60.7 1.0
O A:MET49 4.1 58.5 1.0
C15 A:5Z7401 4.1 39.5 1.0
N A:ARG188 4.2 31.4 1.0
C11 A:5Z7401 4.2 41.4 1.0
N A:GLN189 4.2 60.3 1.0
SG A:CYS44 4.3 46.4 1.0
CA A:MET49 4.3 59.4 1.0
CG A:HIS41 4.4 36.7 1.0
C A:ARG188 4.4 52.8 1.0
CG A:GLN189 4.4 52.6 1.0
CB A:MET49 4.5 54.2 1.0
CG A:PRO52 4.5 49.3 1.0
C10 A:5Z7401 4.7 33.4 1.0
C A:MET49 4.7 57.8 1.0
CD2 A:HIS41 4.7 34.0 1.0
CZ A:TYR54 4.8 29.0 1.0
CB A:CYS44 4.8 41.8 1.0
CA A:ASP187 4.8 28.0 1.0
CA A:HIS41 4.9 32.0 1.0
CB A:ASP187 4.9 26.1 1.0

Reference:

D.W.Kneller, H.Li, S.Galanie, G.Phillips, A.Labbe, K.L.Weiss, Q.Zhang, M.A.Arnould, A.Clyde, H.Ma, A.Ramanathan, C.B.Jonsson, M.S.Head, L.Coates, J.M.Louis, P.V.Bonnesen, A.Kovalevsky. Structural, Electronic, and Electrostatic Determinants For Inhibitor Binding to Subsites S1 and S2 in Sars-Cov-2 Main Protease. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34705466
DOI: 10.1021/ACS.JMEDCHEM.1C01475
Page generated: Thu Jul 11 04:31:19 2024

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