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Bromine in PDB 7h9j: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)

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 Z57376600 (CHIKV_MACB-X1454):
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 Z57376600 (CHIKV_MACB-X1454), PDB code: 7h9j 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) 39.01 / 1.88
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.55, 87.55, 85.7, 90, 90, 120
R / Rfree (%) 24.1 / 30.9

Other elements in 7h9j:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454) also contains other interesting chemical elements:

Chlorine (Cl) 10 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 Z57376600 (CHIKV_MACB-X1454) (pdb code 7h9j). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 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 Z57376600 (CHIKV_MACB-X1454), PDB code: 7h9j:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 7h9j

Go back to Bromine Binding Sites List in 7h9j
Bromine binding site 1 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)


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 Z57376600 (CHIKV_MACB-X1454) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br210

b:36.5
occ:0.50
 BR A:4JO210 0.0 36.5 0.5
C5 A:4JO210 1.9 35.2 0.5
C4 A:4JO210 2.8 35.8 0.5
C1 A:4JO210 2.9 34.3 0.5
C A:4JO210 3.2 33.8 0.5
O A:HOH435 3.5 22.4 0.5
CG A:ARG144 3.5 54.0 1.0
O A:HOH342 3.9 35.5 1.0
CG2 A:VAL33 4.0 38.5 1.0
C3 A:4JO210 4.1 35.4 0.5
N A:4JO210 4.1 34.9 0.5
CA A:CYS143 4.1 32.4 1.0
N A:ARG144 4.2 37.1 1.0
CB A:ARG144 4.2 44.8 1.0
C A:CYS143 4.2 32.2 1.0
CL A:CL208 4.4 36.9 1.0
CD A:ARG144 4.4 57.3 1.0
O A:HOH428 4.5 16.4 0.5
O A:HOH404 4.5 34.0 0.5
O A:TYR142 4.6 31.2 1.0
C2 A:4JO210 4.6 35.0 0.5
N A:CYS143 4.8 30.7 1.0
CA A:ARG144 4.8 41.6 1.0
O A:CYS143 4.9 30.0 1.0
C A:TYR142 5.0 29.4 1.0

Bromine binding site 2 out of 4 in 7h9j

Go back to Bromine Binding Sites List in 7h9j
Bromine binding site 2 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)


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 Z57376600 (CHIKV_MACB-X1454) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br207

b:33.9
occ:0.52
 BR B:4JO207 0.0 33.9 0.5
C5 B:4JO207 1.9 31.3 0.5
C4 B:4JO207 2.8 30.9 0.5
C1 B:4JO207 2.9 32.1 0.5
C B:4JO207 3.2 33.4 0.5
C2 B:DMS201 3.4 88.0 1.0
CG B:ARG144 3.8 69.2 1.0
N B:ARG144 3.8 49.7 1.0
O B:HOH322 3.8 33.3 0.5
C B:CYS143 3.9 42.9 1.0
CL B:CL205 4.0 47.9 1.0
CA B:CYS143 4.0 42.7 1.0
CB B:ARG144 4.1 60.4 1.0
C3 B:4JO207 4.1 29.8 0.5
O B:HOH401 4.1 38.4 0.5
N B:4JO207 4.1 30.0 0.5
C1 B:DMS201 4.3 81.8 1.0
CA B:ARG144 4.6 51.8 1.0
O B:CYS143 4.6 38.5 1.0
C2 B:4JO207 4.6 30.2 0.5
CG2 B:VAL33 4.7 32.6 0.5
O B:TYR142 4.7 45.7 1.0
CD B:ARG144 4.7 67.6 1.0
S B:DMS201 4.8 96.5 1.0
N B:CYS143 4.8 39.4 1.0
O B:HOH397 4.9 31.1 0.5

Bromine binding site 3 out of 4 in 7h9j

Go back to Bromine Binding Sites List in 7h9j
Bromine binding site 3 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)


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 Z57376600 (CHIKV_MACB-X1454) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br207

b:39.4
occ:0.52
 BR C:4JO207 0.0 39.4 0.5
C5 C:4JO207 1.9 35.3 0.5
C4 C:4JO207 2.8 34.8 0.5
C1 C:4JO207 2.9 35.0 0.5
C C:4JO207 3.2 35.1 0.5
CG C:ARG144 3.4 43.6 0.5
C1 C:DMS201 3.6 107.9 1.0
CD C:ARG144 4.0 45.3 0.5
CG1 C:VAL33 4.0 58.4 0.5
O C:HOH346 4.1 26.5 0.5
N C:ARG144 4.1 38.4 0.5
NE C:ARG144 4.1 45.4 0.5
C3 C:4JO207 4.1 34.2 0.5
N C:4JO207 4.2 33.3 0.5
CA C:CYS143 4.2 35.1 0.5
C C:CYS143 4.2 36.7 0.5
CB C:ARG144 4.2 41.2 0.5
CL C:CL202 4.5 53.3 1.0
O C:TYR142 4.6 34.6 1.0
C2 C:4JO207 4.6 33.2 0.5
C2 C:DMS201 4.8 106.7 1.0
CA C:ARG144 4.8 40.4 0.5
O C:CYS143 4.9 36.2 0.5
N C:CYS143 5.0 34.1 0.5

Bromine binding site 4 out of 4 in 7h9j

Go back to Bromine Binding Sites List in 7h9j
Bromine binding site 4 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57376600 (CHIKV_MACB-X1454)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br 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 Z57376600 (CHIKV_MACB-X1454) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br208

b:37.5
occ:0.50
 BR D:4JO208 0.0 37.5 0.5
C5 D:4JO208 1.9 32.5 0.5
C4 D:4JO208 2.8 31.4 0.5
C1 D:4JO208 2.9 31.8 0.5
C D:4JO208 3.2 31.1 0.5
CG D:ARG144 3.5 51.1 0.2
O D:HOH324 3.7 15.7 0.5
CD D:ARG144 3.7 45.2 0.3
C1 D:DMS201 3.7 176.4 0.5
CG D:ARG144 3.7 47.0 0.3
N D:ARG144 3.9 42.7 0.3
N D:ARG144 4.0 44.2 0.2
CL D:CL206 4.0 53.5 1.0
CB D:ARG144 4.1 45.8 0.3
C3 D:4JO208 4.1 30.4 0.5
N D:4JO208 4.1 31.5 0.5
CB D:ARG144 4.2 49.3 0.2
CA D:CYS143 4.2 41.0 1.0
C D:CYS143 4.3 41.7 1.0
CG2 D:VAL33 4.4 46.6 1.0
CD D:ARG144 4.6 50.6 0.2
C2 D:4JO208 4.6 31.0 0.5
CA D:ARG144 4.6 45.1 0.3
O D:TYR142 4.7 42.8 1.0
CA D:ARG144 4.7 47.3 0.2
C2 D:DMS201 4.9 176.5 0.5
O D:HOH383 4.9 26.5 0.5
N D:CYS143 5.0 40.3 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: Thu Jul 11 03:59:01 2024

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