Bromine in PDB 5ssh: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPX000006MH4L - (S) Isomer

Enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPX000006MH4L - (S) Isomer

All present enzymatic activity of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPX000006MH4L - (S) Isomer:
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 ZINCPX000006MH4L - (S) Isomer, PDB code: 5ssh 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)*	36.02 / 1.15
*Space group*	P 4₃
*Cell size a, b, c (Å), α, β, γ (°)*	88.703, 88.703, 39.412, 90, 90, 90
*R / R_free (%)*	13.2 / 14.9

Other elements in 5ssh:

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPX000006MH4L - (S) Isomer also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

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 ZINCPX000006MH4L - (S) Isomer (pdb code 5ssh). 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 ZINCPX000006MH4L - (S) Isomer, PDB code: 5ssh:

Bromine binding site 1 out of 1 in 5ssh

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Bromine Binding Sites List in 5ssh

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINCPX000006MH4L - (S) Isomer

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 ZINCPX000006MH4L - (S) Isomer within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br201 b:28.0 occ:0.20	BR17	A:RQ8201	0.0	28.0	0.2
	O	A:HOH528	1.4	32.8	0.8
	C16	A:RQ8201	1.9	26.2	0.2
	O	A:HOH301	2.5	25.7	0.2
	O	A:HOH533	2.6	36.5	0.8
	C18	A:RQ8201	2.8	25.6	0.2
	H181	A:RQ8201	2.8	30.7	0.2
	C15	A:RQ8201	2.9	24.9	0.2
	HG22	A:VAL49	3.0	19.2	0.8
	H151	A:RQ8201	3.1	29.9	0.2
	HA	A:VAL49	3.3	14.3	0.8
	HB2	A:PHE156	3.5	26.5	0.8
	HG22	A:VAL49	3.6	16.5	0.2
	HA	A:VAL49	3.6	15.9	0.2
	HB2	A:PHE156	3.6	26.8	0.2
	HG22	A:ILE23	3.6	17.1	0.2
	O	A:HOH430	3.8	18.6	1.0
	HG23	A:VAL49	3.8	19.2	0.8
	CG2	A:VAL49	3.8	16.0	0.8
	O	A:HOH425	3.9	21.3	0.8
	HD2	A:PHE156	3.9	27.0	0.2
	HB3	A:PHE156	3.9	26.8	0.2
	O	A:HOH534	3.9	25.3	0.2
	HG22	A:ILE23	3.9	19.9	0.8
	CD2	A:PHE156	4.0	22.5	0.2
	HG23	A:VAL49	4.0	16.5	0.2
	CB	A:PHE156	4.0	22.4	0.2
	N19	A:RQ8201	4.1	25.1	0.2
	CG	A:PHE156	4.1	22.6	0.2
	HB3	A:ALA52	4.1	16.8	1.0
	C14	A:RQ8201	4.1	24.0	0.2
	CA	A:VAL49	4.2	11.9	0.8
	CG2	A:VAL49	4.2	13.7	0.2
	O	A:HOH460	4.2	44.5	0.8
	CB	A:PHE156	4.3	22.1	0.8
	OD1	A:ASP22	4.3	19.2	0.2
	HB2	A:ALA52	4.3	16.8	1.0
	CG	A:PHE156	4.3	24.4	0.8
	CA	A:VAL49	4.3	13.3	0.2
	O	A:HOH461	4.4	20.9	0.8
	N	A:VAL49	4.4	13.7	0.2
	HB3	A:PHE156	4.4	26.5	0.8
	CG2	A:ILE23	4.4	14.2	0.2
	N	A:VAL49	4.4	12.2	0.8
	O	A:HOH362	4.5	23.5	0.2
	C	A:GLY48	4.5	14.1	0.2
	O	A:HOH525	4.5	38.2	0.8
	O	A:GLY48	4.5	14.2	0.2
	O	A:HOH400	4.5	22.8	0.8
	H	A:ILE23	4.5	18.1	0.2
	HG21	A:VAL49	4.6	19.2	0.8
	CB	A:ALA52	4.6	14.0	1.0
	HG21	A:ILE23	4.6	17.1	0.2
	C20	A:RQ8201	4.6	24.5	0.2
	HB1	A:ALA52	4.6	16.8	1.0
	CB	A:VAL49	4.6	13.6	0.8
	CD2	A:PHE156	4.6	25.7	0.8
	HG21	A:ILE23	4.6	19.9	0.8
	HG23	A:ILE23	4.6	17.1	0.2
	CE2	A:PHE156	4.7	22.5	0.2
	H	A:ILE23	4.7	21.6	0.8
	H	A:VAL49	4.7	16.4	0.2
	O	A:GLY48	4.7	12.6	0.8
	C	A:GLY48	4.7	12.1	0.8
HD2	A:PHE156	4.7	30.8	0.8
CG2	A:ILE23	4.7	16.6	0.8
CD1	A:PHE156	4.7	25.7	0.8
HA2	A:GLY48	4.7	17.3	0.2
H	A:VAL49	4.8	14.7	0.8
HG13	A:VAL49	4.8	16.8	0.8
CD1	A:PHE156	4.8	22.6	0.2
O	A:HOH540	4.8	41.9	0.8
OD1	A:ASP22	4.8	24.6	0.8
HG23	A:VAL24	4.9	21.0	0.2
HD1	A:PHE156	4.9	30.8	0.8
CB	A:VAL49	4.9	13.2	0.2
HG21	A:VAL49	5.0	16.5	0.2

Reference:

G.J.Correy, J.S.Fraser. Ligand Screen Against Sars-Cov-2 NSP3 Macrodomain To Be Published.

Page generated: Thu Jul 11 00:58:30 2024

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