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Bromine in PDB 7h4z: Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148)

All present enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148):
3.4.22.29;

Protein crystallography data

The structure of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148), PDB code: 7h4z was solved by R.M.Lithgo, M.Fairhead, L.Koekemoer, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, A.S.Godoy, J.C.Aschenbrenner, P.G.Marples, X.Ni, 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) 46.53 / 1.71
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 72.731, 60.585, 32.441, 90, 92.63, 90
R / Rfree (%) 21.4 / 27

Other elements in 7h4z:

The structure of Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148) also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148) (pdb code 7h4z). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148), PDB code: 7h4z:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 7h4z

Go back to Bromine Binding Sites List in 7h4z
Bromine binding site 1 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148)


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 Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br201

b:100.2
occ:1.00
 BR01 A:ES3201 0.0 100.2 1.0
C02 A:ES3201 1.9 91.2 1.0
N06 A:ES3201 2.9 87.7 1.0
C03 A:ES3201 2.9 91.0 1.0
C05 A:ES3201 4.0 89.2 1.0
N04 A:ES3201 4.0 90.5 1.0
CG A:ARG115 4.1 29.1 1.0
CG2 A:VAL62 4.3 15.1 1.0
CB A:VAL62 4.3 14.2 1.0
CD A:ARG115 4.4 32.5 1.0
O A:ARG115 4.8 17.5 1.0
CG1 A:VAL62 4.9 15.9 1.0

Bromine binding site 2 out of 2 in 7h4z

Go back to Bromine Binding Sites List in 7h4z
Bromine binding site 2 out of 2 in the Group Deposition For Crystallographic Fragment Screening of Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148)


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 Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1213725191 (A71EV2A-X1148) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br202

b:37.1
occ:0.64
 BR01 A:ES3202 0.0 37.1 0.6
C02 A:ES3202 1.9 38.0 0.6
N06 A:ES3202 2.9 38.1 0.6
OG A:SER105 2.9 26.7 1.0
C03 A:ES3202 2.9 38.7 0.6
O A:GLU106 3.2 25.1 1.0
C A:THR126 3.3 23.9 1.0
N A:GLY127 3.4 26.4 1.0
O A:THR126 3.5 20.9 1.0
C A:GLU106 3.7 26.8 1.0
SG A:CYS110 3.7 20.9 1.0
CA A:THR126 3.9 22.8 1.0
CA A:GLY127 3.9 33.4 1.0
C05 A:ES3202 4.0 39.0 0.6
N04 A:ES3202 4.0 39.0 0.6
CG1 A:VAL124 4.1 16.7 1.0
CB A:SER105 4.1 22.2 1.0
N A:THR126 4.1 20.2 1.0
N A:PRO107 4.1 27.4 1.0
CA A:PRO107 4.2 26.7 1.0
OH A:TYR89 4.3 48.6 0.3
N A:GLU106 4.3 24.7 1.0
C A:SER125 4.4 18.5 1.0
O A:SER125 4.4 19.4 1.0
C A:SER105 4.4 26.4 1.0
O A:PRO107 4.5 23.3 1.0
O A:HOH335 4.5 21.5 0.6
CA A:GLU106 4.5 27.1 1.0
C A:PRO107 4.6 23.3 1.0
CA A:SER105 4.7 23.0 1.0
N A:CYS110 4.7 17.9 1.0
O A:SER105 4.8 29.6 1.0
C A:GLY127 5.0 33.7 1.0

Reference:

R.M.Lithgo, M.Fairhead, L.Koekemoer, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, A.S.Godoy, J.C.Aschenbrenner, P.G.Marples, X.Ni, 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 Coxsackievirus A16 (G-10) 2A Protease To Be Published.
Page generated: Thu Jul 11 03:58:17 2024

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