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Fluorine in PDB 7h3z: 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 Z1216861874 (A71EV2A-X0525)

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 Z1216861874 (A71EV2A-X0525)

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 Z1216861874 (A71EV2A-X0525):
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 Z1216861874 (A71EV2A-X0525), PDB code: 7h3z 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) 47.20 / 1.19
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 86.088, 56.539, 32.421, 90, 95.26, 90
R / Rfree (%) 17.3 / 18.9

Other elements in 7h3z:

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 Z1216861874 (A71EV2A-X0525) also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine 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 Z1216861874 (A71EV2A-X0525) (pdb code 7h3z). 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 Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1216861874 (A71EV2A-X0525), PDB code: 7h3z:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7h3z

Go back to Fluorine Binding Sites List in 7h3z
Fluorine 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 Z1216861874 (A71EV2A-X0525)


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 Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1216861874 (A71EV2A-X0525) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:20.0
occ:0.50
 F1 A:LQ3201 0.0 20.0 0.5
C1 A:LQ3201 1.3 20.0 0.5
O1 A:LQ3201 2.2 20.0 0.5
F2 A:LQ3201 2.3 20.0 0.5
O A:HOH318 3.0 36.8 1.0
O A:SER87 3.4 16.9 1.0
C2 A:LQ3201 3.5 20.0 0.5
CB A:ALA86 3.5 15.3 1.0
O A:TYR90 3.9 14.5 1.0
C6 A:LQ3201 4.0 20.0 0.5
CA A:PRO91 4.2 14.4 1.0
C A:TYR90 4.4 14.5 1.0
CA A:ALA86 4.5 15.6 1.0
N A:SER87 4.5 16.6 1.0
C A:SER87 4.5 16.8 1.0
N A:PRO91 4.5 14.4 1.0
C3 A:LQ3201 4.7 20.0 0.5
C A:ALA86 4.7 16.4 1.0
O A:HOH426 4.8 18.4 1.0

Fluorine binding site 2 out of 2 in 7h3z

Go back to Fluorine Binding Sites List in 7h3z
Fluorine 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 Z1216861874 (A71EV2A-X0525)


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 Coxsackievirus A16 (G-10) 2A Protease -- Crystal Structure of Coxsackievirus A16 (G-10) 2A Protease in Complex with Z1216861874 (A71EV2A-X0525) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:20.0
occ:0.50
 F2 A:LQ3201 0.0 20.0 0.5
C1 A:LQ3201 1.3 20.0 0.5
O1 A:LQ3201 1.9 20.0 0.5
F1 A:LQ3201 2.3 20.0 0.5
C2 A:LQ3201 2.6 20.0 0.5
O A:HOH318 2.8 36.8 1.0
O A:HOH321 3.1 36.0 1.0
C3 A:LQ3201 3.3 20.0 0.5
C6 A:LQ3201 3.4 20.0 0.5
O A:SER87 3.8 16.9 1.0
O A:GLU88 4.3 19.9 1.0
C4 A:LQ3201 4.4 20.0 0.5
N1 A:LQ3201 4.5 20.0 0.5
C A:GLU88 4.8 19.2 1.0
C5 A:LQ3201 4.9 20.0 0.5
CA A:GLU88 5.0 19.4 1.0
C A:SER87 5.0 16.8 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: Fri Aug 2 07:47:24 2024

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