Fluorine in PDB 7h6v: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)

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 Z1262633486 (CHIKV_MACB-X0394):
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 Z1262633486 (CHIKV_MACB-X0394), PDB code: 7h6v 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) 75.66 / 1.43
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.362, 87.362, 85.726, 90, 90, 120
R / Rfree (%) 17.9 / 20.6

Other elements in 7h6v:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394) 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 Z1262633486 (CHIKV_MACB-X0394) (pdb code 7h6v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 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 Z1262633486 (CHIKV_MACB-X0394), PDB code: 7h6v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7h6v

Go back to Fluorine Binding Sites List in 7h6v
Fluorine binding site 1 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)


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 Z1262633486 (CHIKV_MACB-X0394) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F208

b:55.4
occ:0.56
 F D:UQJ208 0.0 55.4 0.6
C5 D:UQJ208 1.3 55.5 0.6
F1 D:UQJ208 2.1 54.6 0.6
C4 D:UQJ208 2.3 56.7 0.6
O D:UQJ208 2.7 48.1 0.6
C2 D:UQJ208 3.0 54.7 0.6
C3 D:UQJ208 3.2 51.8 0.6
CG2 D:VAL33 3.4 33.7 1.0
N2 D:UQJ208 3.4 57.0 0.6
O D:TYR142 3.5 30.0 1.0
O D:HOH304 3.8 28.0 1.0
C D:TYR142 3.9 29.6 1.0
CA D:CYS143 4.2 31.3 1.0
N D:CYS143 4.2 31.5 1.0
CB D:TYR142 4.2 25.7 1.0
C1 D:UQJ208 4.2 56.4 0.6
N D:UQJ208 4.4 56.5 0.6
C1 D:DMS201 4.4 57.8 1.0
CB D:PRO107 4.4 20.8 1.0
N1 D:UQJ208 4.5 50.7 0.6
C D:CYS143 4.5 32.3 1.0
CA D:TYR142 4.6 24.8 1.0
CB D:ILE11 4.7 20.3 1.0
CG2 D:ILE11 4.7 21.6 1.0
O D:MET9 4.8 26.3 0.6
O D:CYS143 4.8 33.9 1.0
N D:ARG144 4.9 35.7 0.6
CB D:VAL33 4.9 32.8 1.0
N D:ILE11 5.0 22.6 1.0

Fluorine binding site 2 out of 2 in 7h6v

Go back to Fluorine Binding Sites List in 7h6v
Fluorine binding site 2 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1262633486 (CHIKV_MACB-X0394)


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 Z1262633486 (CHIKV_MACB-X0394) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F208

b:54.6
occ:0.56
 F1 D:UQJ208 0.0 54.6 0.6
C5 D:UQJ208 1.3 55.5 0.6
F D:UQJ208 2.1 55.4 0.6
C4 D:UQJ208 2.3 56.7 0.6
N2 D:UQJ208 2.7 57.0 0.6
O D:HOH304 3.1 28.0 1.0
C1 D:DMS201 3.4 57.8 1.0
CA D:CYS143 3.5 31.3 1.0
C2 D:UQJ208 3.7 54.7 0.6
N D:ARG144 3.8 35.7 0.6
O D:TYR142 3.8 30.0 1.0
C D:CYS143 3.9 32.3 1.0
CL D:CL206 3.9 41.5 1.0
N D:UQJ208 4.0 56.5 0.6
CB D:ARG144 4.2 44.8 0.6
N D:CYS143 4.3 31.5 1.0
C D:TYR142 4.3 29.6 1.0
O D:UQJ208 4.4 48.1 0.6
CG2 D:VAL33 4.4 33.7 1.0
C1 D:UQJ208 4.5 56.4 0.6
CB D:CYS143 4.5 33.0 1.0
C3 D:UQJ208 4.5 51.8 0.6
CA D:ARG144 4.6 39.5 0.6
O D:CYS143 4.7 33.9 1.0
O D:DMS201 4.9 56.6 1.0
S D:DMS201 4.9 54.5 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 07:47:24 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy