Fluorine in PDB 7h73: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

All present enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505):
3.1.3.84;

Protein crystallography data

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505), PDB code: 7h73 was solved by J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	75.79 / 1.38
*Space group*	P 3₁
*Cell size a, b, c (Å), α, β, γ (°)*	87.514, 87.514, 85.853, 90, 90, 120
*R / R_free (%)*	18 / 20.7

Other elements in 7h73:

Chlorine

(Cl)

9 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505) (pdb code 7h73). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505), PDB code: 7h73:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7h73

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Fluorine Binding Sites List in 7h73

Fluorine binding site 1 out of 3 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F210 b:57.7 occ:0.74	F	A:Q7X210	0.0	57.7	0.7
	C9	A:Q7X210	1.4	53.7	0.7
	C10	A:Q7X210	2.3	55.6	0.7
	C8	A:Q7X210	2.4	51.0	0.7
	O1	A:Q7X210	2.7	59.0	0.7
	O	A:HOH451	2.8	45.9	0.7
	O	A:GLY112	2.9	22.6	1.0
	OG	A:SER115	3.0	24.9	1.0
	C	A:GLY112	3.5	20.1	1.0
	O	A:THR111	3.5	21.4	1.0
	C7	A:Q7X210	3.6	50.2	0.7
	C5	A:Q7X210	3.6	55.6	0.7
	CA	A:GLY112	3.7	21.8	1.0
	CB	A:SER115	4.1	20.7	1.0
	C6	A:Q7X210	4.1	50.2	0.7
	C1	A:Q7X210	4.1	58.8	0.7
	C	A:THR111	4.3	21.2	1.0
	N	A:GLY112	4.4	20.4	1.0
	N	A:VAL113	4.5	21.8	1.0
	O	A:HOH348	4.7	20.2	1.0
	N	A:Q7X210	4.7	57.4	0.7
	C	A:Q7X210	4.8	59.0	0.7
	C2	A:Q7X210	4.9	57.6	0.7

Fluorine binding site 2 out of 3 in 7h73

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Fluorine Binding Sites List in 7h73

Fluorine binding site 2 out of 3 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:F205 b:43.8 occ:0.74	F	B:Q7X205	0.0	43.8	0.7
	C9	B:Q7X205	1.3	45.4	0.7
	C10	B:Q7X205	2.3	47.2	0.7
	C8	B:Q7X205	2.4	42.7	0.7
	O1	B:Q7X205	2.7	51.6	0.7
	O	B:GLY112	2.9	21.1	1.0
	OG	B:SER115	2.9	25.2	1.0
	O	B:THR111	3.3	21.9	1.0
	C	B:GLY112	3.5	19.0	1.0
	O	B:HOH435	3.5	41.1	0.7
	C5	B:Q7X205	3.6	47.8	0.7
	C7	B:Q7X205	3.6	43.7	0.7
	CA	B:GLY112	3.7	20.2	1.0
	CB	B:SER115	3.9	22.1	1.0
	C1	B:Q7X205	4.0	52.1	0.7
	C	B:THR111	4.1	19.1	1.0
	C6	B:Q7X205	4.1	43.6	0.7
	O	B:HOH428	4.1	35.2	0.7
	N	B:GLY112	4.3	18.4	1.0
	O	B:HOH348	4.4	19.9	1.0
	N	B:VAL113	4.5	19.5	1.0
	C	B:Q7X205	4.7	51.1	0.7
	N	B:Q7X205	4.8	50.7	0.7
	O	B:LYS118	4.9	24.9	1.0
	C2	B:Q7X205	4.9	51.4	0.7

Fluorine binding site 3 out of 3 in 7h73

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Fluorine Binding Sites List in 7h73

Fluorine binding site 3 out of 3 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
C:F304 b:46.9 occ:0.60	F	C:Q7X304	0.0	46.9	0.6
	C9	C:Q7X304	1.4	42.5	0.6
	C8	C:Q7X304	2.3	40.9	0.6
	C10	C:Q7X304	2.3	42.1	0.6
	O1	C:Q7X304	2.7	41.7	0.6
	O	C:HOH574	3.3	47.2	0.6
	CB	C:ASP119	3.6	27.9	0.6
	C7	C:Q7X304	3.6	40.3	0.6
	C5	C:Q7X304	3.6	42.5	0.6
	CA	C:ASP119	4.0	25.6	0.6
	N	C:ASP119	4.0	25.4	0.6
	O	C:HOH401	4.0	34.1	0.6
	OD2	C:ASP119	4.1	35.6	0.6
	C6	C:Q7X304	4.1	42.4	0.6
	C1	C:Q7X304	4.2	41.8	0.6
	O	C:HOH478	4.3	31.0	0.6
	CG	C:ASP119	4.3	30.5	0.6
	C	C:LYS118	4.6	25.7	1.0
	O	C:HOH540	4.6	34.4	0.6
	N	C:Q7X304	4.8	42.6	0.6
	C	C:Q7X304	4.8	42.1	0.6
	C2	C:Q7X304	4.9	42.2	0.6
	O	C:LYS118	5.0	24.2	1.0

Reference:

J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft. Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain To Be Published.

Page generated: Tue Jul 15 20:21:32 2025

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