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Bromine in PDB 7h7v: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023823 (CHIKV_MACB-X1075)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023823 (CHIKV_MACB-X1075)

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 Ncl-00023823 (CHIKV_MACB-X1075):
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 Ncl-00023823 (CHIKV_MACB-X1075), PDB code: 7h7v 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) 75.55 / 1.54
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.239, 87.239, 85.35, 90, 90, 120
R / Rfree (%) 18.7 / 23

Other elements in 7h7v:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023823 (CHIKV_MACB-X1075) also contains other interesting chemical elements:

Chlorine (Cl) 9 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023823 (CHIKV_MACB-X1075) (pdb code 7h7v). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine 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 Ncl-00023823 (CHIKV_MACB-X1075), PDB code: 7h7v:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 7h7v

Go back to Bromine Binding Sites List in 7h7v
Bromine 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 Ncl-00023823 (CHIKV_MACB-X1075)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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 Ncl-00023823 (CHIKV_MACB-X1075) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br209

b:60.8
occ:0.59
 BR1 A:HEW209 0.0 60.8 0.6
C3 A:HEW209 1.9 51.0 0.6
C4 A:HEW209 2.8 50.8 0.6
C2 A:HEW209 2.8 49.0 0.6
CG A:ARG144 3.7 33.5 0.6
CG2 A:VAL33 4.0 33.0 1.0
C5 A:HEW209 4.1 49.4 0.6
C1 A:HEW209 4.1 47.4 0.6
O A:HOH432 4.3 34.2 0.6
CB A:ARG144 4.5 32.3 0.6
N2 A:HEW209 4.7 47.0 0.6
N A:VAL33 4.7 30.8 1.0
O A:HOH453 4.8 31.8 0.6
CD A:ARG144 4.8 34.9 0.6

Bromine binding site 2 out of 3 in 7h7v

Go back to Bromine Binding Sites List in 7h7v
Bromine 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 Ncl-00023823 (CHIKV_MACB-X1075)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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 Ncl-00023823 (CHIKV_MACB-X1075) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br203

b:55.6
occ:0.59
 BR1 B:HEW203 0.0 55.6 0.6
C3 B:HEW203 1.9 42.9 0.6
C4 B:HEW203 2.8 41.2 0.6
C2 B:HEW203 2.8 40.8 0.6
O B:HOH423 3.3 34.3 0.6
O B:HOH429 3.3 45.5 0.6
O B:HOH374 3.5 29.9 0.6
O B:HOH430 3.7 41.9 0.6
CB B:ARG144 3.8 43.8 0.6
CA B:ARG144 4.1 42.2 0.6
C5 B:HEW203 4.1 40.9 0.6
C1 B:HEW203 4.1 39.5 0.6
O B:HOH341 4.4 29.7 0.6
CG2 B:VAL33 4.5 29.4 1.0
N B:ARG144 4.6 39.7 0.6
N2 B:HEW203 4.7 39.7 0.6
N B:VAL33 4.7 30.2 1.0
C2 B:DMS204 4.8 106.8 0.6
C B:CYS143 4.9 36.2 0.6
CA B:GLY32 4.9 34.6 1.0

Bromine binding site 3 out of 3 in 7h7v

Go back to Bromine Binding Sites List in 7h7v
Bromine 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 Ncl-00023823 (CHIKV_MACB-X1075)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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 Ncl-00023823 (CHIKV_MACB-X1075) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br207

b:62.5
occ:0.50
 BR1 D:HEW207 0.0 62.5 0.5
C3 D:HEW207 1.9 43.6 0.5
C4 D:HEW207 2.8 39.9 0.5
C2 D:HEW207 2.8 37.0 0.5
CG D:ARG144 3.6 42.1 0.2
NH2 D:ARG144 3.7 51.3 0.3
CZ D:ARG144 3.9 49.5 0.3
CB D:ARG144 4.0 44.8 0.3
C5 D:HEW207 4.1 38.5 0.5
NH1 D:ARG144 4.1 50.7 0.3
C1 D:HEW207 4.1 34.5 0.5
CB D:ARG144 4.2 41.9 0.2
CG2 D:VAL33 4.4 35.2 1.0
NE D:ARG144 4.4 46.6 0.3
N2 D:HEW207 4.7 34.2 0.5
N D:ARG144 4.7 39.5 0.3
N D:ARG144 4.7 39.4 0.2
CD D:ARG144 4.8 41.5 0.2
CL D:CL205 4.8 50.0 1.0
CG D:ARG144 4.9 45.9 0.3
CA D:ARG144 5.0 42.0 0.3

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: Thu Jul 11 03:58:24 2024

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