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Bromine in PDB 5ssf: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN:
3.4.19.121;

Protein crystallography data

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN, PDB code: 5ssf was solved by G.J.Correy, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.06 / 1.15
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 88.673, 88.673, 39.469, 90, 90, 90
R / Rfree (%) 14.1 / 16.5

Bromine Binding Sites:

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN (pdb code 5ssf). 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 Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN, PDB code: 5ssf:

Bromine binding site 1 out of 1 in 5ssf

Go back to Bromine Binding Sites List in 5ssf
Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCMR000000STGN within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:30.9
occ:0.52
 BR15 A:RP0201 0.0 30.9 0.5
O A:HOH451 1.4 20.3 0.5
O A:HOH400 1.6 20.9 0.5
C14 A:RP0201 1.9 26.0 0.5
HD1 A:PHE132 2.5 24.2 0.5
HE1 A:PHE132 2.6 24.2 0.5
HD1 A:PHE132 2.7 15.5 0.5
C13 A:RP0201 2.8 25.0 0.5
H131 A:RP0201 2.8 30.0 0.5
C16 A:RP0201 2.9 22.7 0.5
CD1 A:PHE132 3.0 20.1 0.5
CE1 A:PHE132 3.1 20.2 0.5
O A:HOH417 3.2 20.1 0.5
O A:ALA129 3.2 12.8 0.5
C17 A:RP0201 3.2 21.9 0.5
CD1 A:PHE132 3.3 12.9 0.5
O A:HOH379 3.4 30.3 0.5
O A:HOH366 3.4 24.7 0.5
HB1 A:ALA38 3.4 18.4 1.0
HG12 A:ILE131 3.5 20.0 0.5
HE1 A:PHE132 3.6 16.1 0.5
H A:VAL49 3.6 14.1 0.5
HB3 A:ALA38 3.6 18.4 1.0
H A:ILE131 3.6 17.0 0.5
H A:PHE132 3.6 15.6 0.5
O A:HOH388 3.7 12.7 0.5
CE1 A:PHE132 3.8 13.4 0.5
O A:ALA129 3.8 17.0 0.5
HA3 A:GLY130 3.8 16.4 0.5
H A:VAL49 3.8 20.3 0.5
HG12 A:ILE131 3.9 21.0 0.5
N18 A:RP0201 3.9 22.7 0.5
CB A:ALA38 3.9 15.4 1.0
HG23 A:VAL49 3.9 17.6 0.5
HB A:VAL49 4.1 15.3 0.5
HB2 A:PHE132 4.1 14.1 0.5
C12 A:RP0201 4.1 24.0 0.5
HA3 A:GLY48 4.1 21.9 0.5
H A:ILE131 4.1 18.9 0.5
HA3 A:GLY48 4.1 16.8 0.5
HG23 A:VAL49 4.1 22.4 0.5
C A:ALA129 4.1 11.8 0.5
C19 A:RP0201 4.2 22.1 0.5
N A:ILE131 4.2 14.1 0.5
HB2 A:ALA38 4.2 18.4 1.0
HG13 A:ILE131 4.2 20.0 0.5
O A:HOH341 4.2 18.6 1.0
H A:PHE132 4.2 21.1 0.5
CG A:PHE132 4.2 19.4 0.5
CG1 A:ILE131 4.3 16.6 0.5
CG A:PHE132 4.3 11.7 0.5
HA3 A:GLY130 4.3 19.5 0.5
CZ A:PHE132 4.3 20.4 0.5
N A:PHE132 4.3 13.0 0.5
N A:VAL49 4.4 11.7 0.5
HB2 A:PHE132 4.5 22.1 0.5
O A:HOH490 4.5 39.8 0.5
O A:HOH448 4.5 26.6 0.5
CA A:GLY130 4.5 13.7 0.5
HB A:VAL49 4.5 20.5 0.5
CG2 A:VAL49 4.6 14.7 0.5
C11 A:RP0201 4.6 22.6 0.5
HG21 A:VAL49 4.6 17.6 0.5
CB A:PHE132 4.6 11.7 0.5
C A:GLY130 4.7 13.7 0.5
N A:VAL49 4.7 16.9 0.5
N A:ILE131 4.7 15.7 0.5
CG1 A:ILE131 4.7 17.5 0.5
HZ A:PHE132 4.7 24.5 0.5
HG13 A:ILE131 4.7 21.0 0.5
CB A:VAL49 4.7 12.8 0.5
O A:HOH510 4.7 35.0 0.5
N A:GLY130 4.8 13.0 0.5
C A:ALA129 4.8 16.9 0.5
N A:PHE132 4.8 17.6 0.5
H A:ALA129 4.8 13.7 0.5
CG2 A:VAL49 4.9 18.6 0.5
H121 A:RP0201 4.9 28.8 0.5
CA A:GLY48 4.9 14.0 0.5
CB A:PHE132 4.9 18.4 0.5
HG21 A:VAL49 4.9 22.4 0.5
CA A:GLY48 4.9 18.3 0.5
CZ A:PHE132 4.9 12.9 0.5
N A:ALA129 4.9 11.4 0.5
CA A:ILE131 5.0 14.1 0.5
HD11 A:ILE131 5.0 21.3 0.5

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.
Page generated: Thu Jul 11 00:58:00 2024

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