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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: Fri Aug 2 07:47:24 2024

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