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Fluorine in PDB 7h7i: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)

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 Z606937774 (CHIKV_MACB-X0824):
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 Z606937774 (CHIKV_MACB-X0824), PDB code: 7h7i 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) 56.78 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.379, 87.379, 85.66, 90, 90, 120
R / Rfree (%) 18.5 / 21.8

Other elements in 7h7i:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824) 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 Z606937774 (CHIKV_MACB-X0824) (pdb code 7h7i). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824), PDB code: 7h7i:

Fluorine binding site 1 out of 1 in 7h7i

Go back to Fluorine Binding Sites List in 7h7i
Fluorine binding site 1 out of 1 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F208

b:42.3
occ:0.51
 F01 A:U0V208 0.0 42.3 0.5
C02 A:U0V208 1.4 42.2 0.5
C03 A:U0V208 2.3 41.7 0.5
C07 A:U0V208 2.4 41.4 0.5
N10 A:U0V208 2.8 45.0 0.5
C08 A:U0V208 2.9 43.8 0.5
O A:HOH418 3.1 44.0 0.5
O A:THR111 3.1 23.0 0.5
C18 A:U0V208 3.4 51.5 0.5
OG A:SER115 3.5 27.6 1.0
C04 A:U0V208 3.6 40.6 0.5
C06 A:U0V208 3.6 41.4 0.5
C17 A:U0V208 3.8 50.5 0.5
CA A:GLY112 3.8 24.3 0.5
O A:GLY112 3.9 24.5 0.5
O09 A:U0V208 4.0 40.9 0.5
C05 A:U0V208 4.1 40.5 0.5
O A:HOH306 4.1 23.6 1.0
C A:THR111 4.1 23.2 0.5
C11 A:U0V208 4.1 45.6 0.5
C A:GLY112 4.2 24.8 0.5
C13 A:U0V208 4.3 50.0 0.5
O A:HOH478 4.3 46.1 0.5
CB A:SER115 4.4 22.9 1.0
N A:GLY112 4.4 22.8 0.5
C12 A:U0V208 4.6 48.6 0.5
O A:LYS118 4.7 27.1 1.0
O A:HOH334 4.9 45.2 0.5
N16 A:U0V208 4.9 50.5 0.5

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: Fri Aug 2 07:48:17 2024

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