Atomistry » Fluorine » PDB 7h42-7hna » 7h6m
Atomistry »
  Fluorine »
    PDB 7h42-7hna »
      7h6m »

Fluorine in PDB 7h6m: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)

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 Z1079168976 (CHIKV_MACB-X0294):
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 Z1079168976 (CHIKV_MACB-X0294), PDB code: 7h6m 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) 56.81 / 1.39
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.424, 87.424, 85.72, 90, 90, 120
R / Rfree (%) 17.8 / 20.4

Other elements in 7h6m:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) 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 Z1079168976 (CHIKV_MACB-X0294) (pdb code 7h6m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 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 Z1079168976 (CHIKV_MACB-X0294), PDB code: 7h6m:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


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 Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F210

b:42.1
occ:0.68
F01 A:YXK210 0.0 42.1 0.7
C02 A:YXK210 1.3 41.6 0.7
F04 A:YXK210 2.1 42.7 0.7
F03 A:YXK210 2.2 44.4 0.7
C05 A:YXK210 2.4 38.5 0.7
O A:THR111 3.4 22.7 1.0
CA A:GLY112 3.4 24.5 1.0
C2 A:DMS205 3.5 43.8 1.0
N06 A:YXK210 3.6 40.0 0.7
C A:THR111 3.6 21.6 1.0
N A:GLY112 3.6 22.0 1.0
S A:DMS205 3.8 41.7 1.0
C1 A:DMS205 3.8 34.7 1.0
OG1 A:THR111 3.8 20.3 1.0
O A:HOH412 4.0 29.1 1.0
O A:HOH439 4.2 37.0 0.7
CL A:CL208 4.3 23.7 1.0
C07 A:YXK210 4.4 39.6 0.7
CB A:THR111 4.5 19.5 1.0
C10 A:YXK210 4.5 40.8 0.7
CA A:THR111 4.7 19.6 1.0
C11 A:YXK210 4.7 40.8 0.7
C A:GLY112 4.8 21.4 1.0
O A:HOH470 4.9 42.2 1.0

Fluorine binding site 2 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


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 Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F210

b:44.4
occ:0.68
F03 A:YXK210 0.0 44.4 0.7
C02 A:YXK210 1.3 41.6 0.7
F04 A:YXK210 2.1 42.7 0.7
F01 A:YXK210 2.2 42.1 0.7
C05 A:YXK210 2.4 38.5 0.7
N06 A:YXK210 2.9 40.0 0.7
C11 A:YXK210 3.1 40.8 0.7
C10 A:YXK210 3.2 40.8 0.7
O A:THR111 3.3 22.7 1.0
CA A:GLY112 3.4 24.5 1.0
O A:HOH439 3.4 37.0 0.7
C07 A:YXK210 3.9 39.6 0.7
C A:THR111 4.0 21.6 1.0
N A:GLY112 4.1 22.0 1.0
N09 A:YXK210 4.3 42.8 0.7
C A:GLY112 4.4 21.4 1.0
C12 A:YXK210 4.5 38.6 0.7
C08 A:YXK210 4.6 40.5 0.7
O A:GLY112 4.8 24.3 1.0

Fluorine binding site 3 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


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 Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F210

b:42.7
occ:0.68
F04 A:YXK210 0.0 42.7 0.7
C02 A:YXK210 1.3 41.6 0.7
F03 A:YXK210 2.1 44.4 0.7
F01 A:YXK210 2.1 42.1 0.7
C05 A:YXK210 2.4 38.5 0.7
N06 A:YXK210 2.7 40.0 0.7
C07 A:YXK210 3.0 39.6 0.7
C10 A:YXK210 3.6 40.8 0.7
CL A:CL208 3.7 23.7 1.0
C08 A:YXK210 4.0 40.5 0.7
N09 A:YXK210 4.3 42.8 0.7
C11 A:YXK210 4.4 40.8 0.7
O A:HOH439 4.4 37.0 0.7
O A:THR111 4.8 22.7 1.0
O A:HOH412 5.0 29.1 1.0
CA A:GLY112 5.0 24.5 1.0

Fluorine binding site 4 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F211

b:56.8
occ:0.68
F01 A:YXK211 0.0 56.8 0.7
C02 A:YXK211 1.3 52.7 0.7
F04 A:YXK211 2.1 45.5 0.7
F03 A:YXK211 2.1 54.6 0.7
C05 A:YXK211 2.4 51.1 0.7
N06 A:YXK211 2.8 50.5 0.7
C07 A:YXK211 2.9 50.2 0.7
OE2 A:GLU78 3.8 37.2 1.0
NZ A:LYS118 3.8 43.9 0.7
CE A:LYS118 4.0 41.9 0.7
C10 A:YXK211 4.1 46.5 0.7
C08 A:YXK211 4.1 50.2 0.7
O A:GLY116 4.3 30.7 1.0
O A:PHE73 4.7 27.0 1.0
N09 A:YXK211 4.7 47.9 0.7
NH2 A:ARG120 4.8 24.4 1.0
CD A:LYS118 4.8 40.3 0.7
CD A:GLU78 4.9 36.6 1.0
C11 A:YXK211 5.0 45.0 0.7

Fluorine binding site 5 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F211

b:54.6
occ:0.68
F03 A:YXK211 0.0 54.6 0.7
C02 A:YXK211 1.3 52.7 0.7
F01 A:YXK211 2.1 56.8 0.7
F04 A:YXK211 2.2 45.5 0.7
C05 A:YXK211 2.3 51.1 0.7
O A:GLY116 3.3 30.7 1.0
N06 A:YXK211 3.4 50.5 0.7
O A:PHE73 3.6 27.0 1.0
O A:HOH323 3.8 38.0 1.0
CA A:GLY116 3.9 28.1 1.0
C A:GLY116 4.0 28.9 1.0
C07 A:YXK211 4.2 50.2 0.7
C10 A:YXK211 4.2 46.5 0.7
C A:PHE73 4.3 23.3 1.0
CA A:SER74 4.4 25.5 1.0
C11 A:YXK211 4.5 45.0 0.7
N A:SER74 4.6 23.1 1.0
OG A:SER74 5.0 28.8 1.0

Fluorine binding site 6 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F211

b:45.5
occ:0.68
F04 A:YXK211 0.0 45.5 0.7
C02 A:YXK211 1.3 52.7 0.7
F01 A:YXK211 2.1 56.8 0.7
F03 A:YXK211 2.2 54.6 0.7
C05 A:YXK211 2.4 51.1 0.7
NH2 A:ARG120 3.1 24.4 1.0
O A:GLY116 3.3 30.7 1.0
OE2 A:GLU78 3.4 37.2 1.0
O A:PHE73 3.6 27.0 1.0
N06 A:YXK211 3.6 50.5 0.7
CA A:GLY116 3.7 28.1 1.0
C A:GLY116 3.9 28.9 1.0
CB A:PHE73 4.0 21.8 1.0
O A:SER115 4.1 22.4 1.0
C07 A:YXK211 4.1 50.2 0.7
C A:PHE73 4.2 23.3 1.0
NZ A:LYS118 4.4 43.9 0.7
CE A:LYS118 4.4 41.9 0.7
CZ A:ARG120 4.4 22.4 1.0
CD A:LYS118 4.4 40.3 0.7
CD A:GLU78 4.6 36.6 1.0
CG A:LYS118 4.6 36.5 0.7
CA A:PHE73 4.7 22.3 1.0
N A:GLY116 4.7 25.9 1.0
C A:SER115 4.8 24.6 1.0
C10 A:YXK211 4.9 46.5 0.7
CG A:PHE73 4.9 20.0 1.0
N A:SER74 4.9 23.1 1.0
NE A:ARG120 5.0 22.7 1.0

Fluorine binding site 7 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F205

b:56.0
occ:0.76
F01 B:YXK205 0.0 56.0 0.8
C02 B:YXK205 1.3 54.9 0.8
F03 B:YXK205 2.1 61.4 0.8
F04 B:YXK205 2.1 60.0 0.8
C05 B:YXK205 2.4 49.1 0.8
C2 B:DMS201 3.3 38.3 0.8
N06 B:YXK205 3.6 46.5 0.8
CA B:GLY112 3.6 22.6 1.0
O B:THR111 3.8 23.1 1.0
N B:GLY112 4.2 20.4 1.0
C B:THR111 4.2 20.5 1.0
CL B:CL203 4.4 27.6 1.0
S B:DMS201 4.4 36.9 0.8
C07 B:YXK205 4.4 46.8 0.8
C10 B:YXK205 4.5 48.4 0.8
O B:HOH392 4.6 33.0 1.0
O B:HOH410 4.6 45.3 0.8
C11 B:YXK205 4.6 49.2 0.8
OG1 B:THR111 4.7 22.7 1.0
O B:HOH419 4.9 48.1 0.8
C B:GLY112 4.9 21.6 1.0
C1 B:DMS201 4.9 34.9 0.8
O B:HOH421 5.0 33.1 0.8

Fluorine binding site 8 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F205

b:61.4
occ:0.76
F03 B:YXK205 0.0 61.4 0.8
C02 B:YXK205 1.3 54.9 0.8
F01 B:YXK205 2.1 56.0 0.8
F04 B:YXK205 2.1 60.0 0.8
C05 B:YXK205 2.4 49.1 0.8
N06 B:YXK205 2.8 46.5 0.8
C11 B:YXK205 3.0 49.2 0.8
C10 B:YXK205 3.1 48.4 0.8
O B:THR111 3.8 23.1 1.0
O B:HOH410 3.8 45.3 0.8
C07 B:YXK205 3.9 46.8 0.8
CA B:GLY112 4.1 22.6 1.0
N09 B:YXK205 4.2 51.3 0.8
C12 B:YXK205 4.4 48.2 0.8
C08 B:YXK205 4.5 50.2 0.8
C B:THR111 4.6 20.5 1.0
N B:GLY112 4.8 20.4 1.0
C B:GLY112 4.9 21.6 1.0

Fluorine binding site 9 out of 9 in 7h6m

Go back to Fluorine Binding Sites List in 7h6m
Fluorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079168976 (CHIKV_MACB-X0294) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F205

b:60.0
occ:0.76
F04 B:YXK205 0.0 60.0 0.8
C02 B:YXK205 1.3 54.9 0.8
F03 B:YXK205 2.1 61.4 0.8
F01 B:YXK205 2.1 56.0 0.8
C05 B:YXK205 2.3 49.1 0.8
N06 B:YXK205 2.7 46.5 0.8
C07 B:YXK205 3.0 46.8 0.8
C10 B:YXK205 3.6 48.4 0.8
CL B:CL203 3.8 27.6 1.0
C08 B:YXK205 4.0 50.2 0.8
N09 B:YXK205 4.3 51.3 0.8
C11 B:YXK205 4.3 49.2 0.8

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 20:21:05 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy