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Fluorine in PDB 7h6v: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)

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 Z1262633486 (CHIKV_MACB-X0394):
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 Z1262633486 (CHIKV_MACB-X0394), PDB code: 7h6v 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) 75.66 / 1.43
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.362, 87.362, 85.726, 90, 90, 120
R / Rfree (%) 17.9 / 20.6

Other elements in 7h6v:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394) also contains other interesting chemical elements:

Chlorine (Cl) 10 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 Z1262633486 (CHIKV_MACB-X0394) (pdb code 7h6v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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 Z1262633486 (CHIKV_MACB-X0394), PDB code: 7h6v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7h6v

Go back to Fluorine Binding Sites List in 7h6v
Fluorine binding site 1 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)


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 Z1262633486 (CHIKV_MACB-X0394) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F208

b:55.4
occ:0.56
F D:UQJ208 0.0 55.4 0.6
C5 D:UQJ208 1.3 55.5 0.6
F1 D:UQJ208 2.1 54.6 0.6
C4 D:UQJ208 2.3 56.7 0.6
O D:UQJ208 2.7 48.1 0.6
C2 D:UQJ208 3.0 54.7 0.6
C3 D:UQJ208 3.2 51.8 0.6
CG2 D:VAL33 3.4 33.7 1.0
N2 D:UQJ208 3.4 57.0 0.6
O D:TYR142 3.5 30.0 1.0
O D:HOH304 3.8 28.0 1.0
C D:TYR142 3.9 29.6 1.0
CA D:CYS143 4.2 31.3 1.0
N D:CYS143 4.2 31.5 1.0
CB D:TYR142 4.2 25.7 1.0
C1 D:UQJ208 4.2 56.4 0.6
N D:UQJ208 4.4 56.5 0.6
C1 D:DMS201 4.4 57.8 1.0
CB D:PRO107 4.4 20.8 1.0
N1 D:UQJ208 4.5 50.7 0.6
C D:CYS143 4.5 32.3 1.0
CA D:TYR142 4.6 24.8 1.0
CB D:ILE11 4.7 20.3 1.0
CG2 D:ILE11 4.7 21.6 1.0
O D:MET9 4.8 26.3 0.6
O D:CYS143 4.8 33.9 1.0
N D:ARG144 4.9 35.7 0.6
CB D:VAL33 4.9 32.8 1.0
N D:ILE11 5.0 22.6 1.0

Fluorine binding site 2 out of 2 in 7h6v

Go back to Fluorine Binding Sites List in 7h6v
Fluorine binding site 2 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)


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 Z1262633486 (CHIKV_MACB-X0394) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F208

b:54.6
occ:0.56
F1 D:UQJ208 0.0 54.6 0.6
C5 D:UQJ208 1.3 55.5 0.6
F D:UQJ208 2.1 55.4 0.6
C4 D:UQJ208 2.3 56.7 0.6
N2 D:UQJ208 2.7 57.0 0.6
O D:HOH304 3.1 28.0 1.0
C1 D:DMS201 3.4 57.8 1.0
CA D:CYS143 3.5 31.3 1.0
C2 D:UQJ208 3.7 54.7 0.6
N D:ARG144 3.8 35.7 0.6
O D:TYR142 3.8 30.0 1.0
C D:CYS143 3.9 32.3 1.0
CL D:CL206 3.9 41.5 1.0
N D:UQJ208 4.0 56.5 0.6
CB D:ARG144 4.2 44.8 0.6
N D:CYS143 4.3 31.5 1.0
C D:TYR142 4.3 29.6 1.0
O D:UQJ208 4.4 48.1 0.6
CG2 D:VAL33 4.4 33.7 1.0
C1 D:UQJ208 4.5 56.4 0.6
CB D:CYS143 4.5 33.0 1.0
C3 D:UQJ208 4.5 51.8 0.6
CA D:ARG144 4.6 39.5 0.6
O D:CYS143 4.7 33.9 1.0
O D:DMS201 4.9 56.6 1.0
S D:DMS201 4.9 54.5 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 20:21:29 2025

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