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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 / Rfree (%) 18 / 20.7

Other elements in 7h73:

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) 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 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

Go back to 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

Go back to 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

Go back to 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: Fri Aug 2 07:48:09 2024

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