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Fluorine in PDB 7h6w: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398)

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 Z1267773765 (CHIKV_MACB-X0398):
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 Z1267773765 (CHIKV_MACB-X0398), PDB code: 7h6w 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) 75.78 / 1.38
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.503, 87.503, 85.706, 90, 90, 120
R / Rfree (%) 18.2 / 21.1

Other elements in 7h6w:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1267773765 (CHIKV_MACB-X0398) also contains other interesting chemical elements:

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 Z1267773765 (CHIKV_MACB-X0398) (pdb code 7h6w). 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 Z1267773765 (CHIKV_MACB-X0398), PDB code: 7h6w:

Fluorine binding site 1 out of 1 in 7h6w

Go back to Fluorine Binding Sites List in 7h6w
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 Z1267773765 (CHIKV_MACB-X0398)


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 Z1267773765 (CHIKV_MACB-X0398) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F304

b:35.7
occ:0.54
 F C:W0G304 0.0 35.7 0.5
C10 C:W0G304 1.4 37.1 0.5
C9 C:W0G304 2.4 34.6 0.5
C5 C:W0G304 2.4 37.4 0.5
O C:W0G304 2.7 39.9 0.5
N1 C:W0G304 2.8 39.4 0.5
C4 C:W0G304 2.9 40.3 0.5
CA C:GLY112 3.4 31.1 0.5
OG C:SER115 3.5 25.7 1.0
N C:GLY112 3.5 29.7 0.5
O C:GLY112 3.6 32.8 0.5
C8 C:W0G304 3.6 34.7 0.5
C6 C:W0G304 3.6 34.9 0.5
O C:HOH522 3.8 54.3 0.5
O C:HOH530 3.9 46.0 0.5
C C:GLY112 3.9 32.3 0.5
O C:HOH461 4.0 25.0 1.0
C7 C:W0G304 4.1 35.6 0.5
C3 C:W0G304 4.1 38.9 0.5
CB C:SER115 4.2 24.9 1.0
C1 C:W0G304 4.2 39.1 0.5
N C:W0G304 4.5 40.4 0.5
C2 C:W0G304 4.6 38.8 0.5
C C:THR111 4.7 27.6 0.5
O C:LYS118 4.8 25.5 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: Fri Aug 2 07:48:09 2024

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