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Bromine in PDB 7h7x: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)

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-00024672 (CHIKV_MACB-X1091)

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-00024672 (CHIKV_MACB-X1091):
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-00024672 (CHIKV_MACB-X1091), PDB code: 7h7x 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 / 1.46
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.241, 87.241, 85.302, 90, 90, 120
R / Rfree (%) 18.6 / 22.1

Other elements in 7h7x:

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-00024672 (CHIKV_MACB-X1091) also contains other interesting chemical elements:

Chlorine (Cl) 8 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-00024672 (CHIKV_MACB-X1091) (pdb code 7h7x). 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-00024672 (CHIKV_MACB-X1091), PDB code: 7h7x:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 7h7x

Go back to Bromine Binding Sites List in 7h7x
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-00024672 (CHIKV_MACB-X1091)


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-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br206

b:55.0
occ:0.62
 BR C:UUS206 0.0 55.0 0.6
C5 C:UUS206 1.9 37.9 0.6
C6 C:UUS206 2.8 35.6 0.6
C4 C:UUS206 2.8 35.1 0.6
O C:HOH429 3.6 51.9 0.6
NH1 C:ARG144 3.9 31.9 0.3
C3 C:UUS206 4.1 31.5 0.6
C C:UUS206 4.1 33.1 0.6
CZ C:ARG144 4.4 30.4 0.3
NE C:ARG144 4.4 29.8 0.3
NE1 C:TRP148 4.5 44.7 1.0
N C:UUS206 4.6 29.8 0.6
CE2 C:TRP148 4.7 38.0 1.0
CZ2 C:TRP148 4.9 35.8 1.0

Bromine binding site 2 out of 3 in 7h7x

Go back to Bromine Binding Sites List in 7h7x
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-00024672 (CHIKV_MACB-X1091)


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-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br206

b:72.6
occ:0.28
 BR D:UUS206 0.0 72.6 0.3
BR D:UUS206 0.5 107.2 0.3
C5 D:UUS206 1.9 54.4 0.3
C5 D:UUS206 2.2 90.0 0.3
C6 D:UUS206 2.8 52.3 0.3
C4 D:UUS206 2.8 50.4 0.3
C6 D:UUS206 2.9 87.7 0.3
C4 D:UUS206 3.3 86.8 0.3
O D:HOH330 3.8 37.9 0.6
NE1 D:TRP148 3.8 40.5 0.6
CZ2 D:TRP148 3.9 39.8 0.6
CE2 D:TRP148 4.0 40.8 0.6
C3 D:UUS206 4.1 48.2 0.3
O D:HOH427 4.1 46.5 0.6
C D:UUS206 4.2 49.6 0.3
C D:UUS206 4.3 85.7 0.3
C3 D:UUS206 4.5 84.0 0.3
N D:UUS206 4.6 47.3 0.3
CD1 D:TRP148 4.7 41.2 0.6
O D:THR111 4.8 29.4 1.0
CH2 D:TRP148 4.8 40.2 0.6
N D:UUS206 4.9 82.7 0.3
CD2 D:TRP148 4.9 40.0 0.6

Bromine binding site 3 out of 3 in 7h7x

Go back to Bromine Binding Sites List in 7h7x
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-00024672 (CHIKV_MACB-X1091)


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-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br206

b:107.2
occ:0.34
 BR D:UUS206 0.0 107.2 0.3
BR D:UUS206 0.5 72.6 0.3
C5 D:UUS206 1.6 54.4 0.3
C5 D:UUS206 1.9 90.0 0.3
C6 D:UUS206 2.4 52.3 0.3
C4 D:UUS206 2.8 50.4 0.3
C6 D:UUS206 2.8 87.7 0.3
C4 D:UUS206 2.8 86.8 0.3
NE1 D:TRP148 3.4 40.5 0.6
CE2 D:TRP148 3.6 40.8 0.6
CZ2 D:TRP148 3.7 39.8 0.6
C D:UUS206 3.8 49.6 0.3
C3 D:UUS206 3.9 48.2 0.3
O D:HOH427 4.0 46.5 0.6
C3 D:UUS206 4.1 84.0 0.3
C D:UUS206 4.1 85.7 0.3
CD1 D:TRP148 4.2 41.2 0.6
O D:HOH330 4.2 37.9 0.6
N D:UUS206 4.3 47.3 0.3
CD2 D:TRP148 4.5 40.0 0.6
N D:UUS206 4.6 82.7 0.3
CH2 D:TRP148 4.7 40.2 0.6
O D:UUS206 4.7 49.4 0.3
CG D:TRP148 4.8 40.0 0.6

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 03:58:53 2024

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