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Fluorine in PDB 7h9a: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)

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 Z56899125 (CHIKV_MACB-X1410):
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 Z56899125 (CHIKV_MACB-X1410), PDB code: 7h9a 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) 56.99 / 1.63
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.974, 87.974, 85.653, 90, 90, 120
R / Rfree (%) 19.3 / 23.8

Other elements in 7h9a:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410) also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410) (pdb code 7h9a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine 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 Z56899125 (CHIKV_MACB-X1410), PDB code: 7h9a:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7h9a

Go back to Fluorine Binding Sites List in 7h9a
Fluorine 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 Z56899125 (CHIKV_MACB-X1410)


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 Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F209

b:36.3
occ:0.64
 F10 A:FBB209 0.0 36.3 0.6
C5 A:FBB209 1.4 36.3 0.6
C4 A:FBB209 2.3 35.8 0.6
C6 A:FBB209 2.3 37.0 0.6
O A:HOH440 2.8 44.6 0.6
O A:HOH320 3.3 29.3 1.0
O A:HOH428 3.3 34.4 0.6
C3 A:FBB209 3.6 37.5 0.6
C1 A:FBB209 3.6 37.4 0.6
N A:ARG144 3.7 35.8 0.3
O A:HOH328 3.7 43.2 0.6
N A:ARG144 3.8 37.7 0.3
CA A:CYS143 3.8 32.0 1.0
O A:HOH415 3.9 24.8 0.6
C A:CYS143 4.0 30.1 1.0
CG A:ARG144 4.1 53.6 0.3
C2 A:FBB209 4.1 36.6 0.6
CB A:ARG144 4.1 41.7 0.3
O A:HOH448 4.2 44.3 0.6
O A:HOH454 4.3 39.3 0.6
O A:TYR142 4.3 28.8 1.0
CB A:ARG144 4.3 48.9 0.3
CA A:ARG144 4.6 38.6 0.3
CG2 A:VAL33 4.6 40.7 1.0
N A:CYS143 4.6 29.0 1.0
CA A:ARG144 4.7 41.9 0.3
CB A:CYS143 4.7 33.3 1.0
O A:CYS143 4.8 31.4 1.0
C A:TYR142 4.8 28.7 1.0

Fluorine binding site 2 out of 4 in 7h9a

Go back to Fluorine Binding Sites List in 7h9a
Fluorine 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 Z56899125 (CHIKV_MACB-X1410)


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 Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F203

b:33.7
occ:0.49
 F10 B:FBB203 0.0 33.7 0.5
C5 B:FBB203 1.3 32.2 0.5
C4 B:FBB203 2.3 32.4 0.5
C6 B:FBB203 2.3 32.9 0.5
O B:HOH362 3.0 28.4 0.5
O B:HOH398 3.1 40.3 0.5
CB B:ARG144 3.2 48.0 0.5
N B:ARG144 3.4 48.1 0.5
O B:HOH375 3.4 53.7 0.5
O B:HOH311 3.5 26.6 0.5
CA B:ARG144 3.5 49.9 0.5
C3 B:FBB203 3.6 34.2 0.5
C1 B:FBB203 3.6 33.6 0.5
C B:CYS143 3.8 44.7 0.5
CG B:ARG144 4.0 47.9 0.5
C2 B:FBB203 4.1 34.0 0.5
CA B:CYS143 4.1 42.8 0.5
O B:HOH355 4.2 25.9 0.5
O B:CYS143 4.5 42.0 0.5
O B:TYR142 4.6 47.9 1.0
CD B:ARG144 4.8 47.9 0.5
N B:CYS143 4.9 42.7 0.5
CG2 B:VAL33 4.9 37.1 1.0

Fluorine binding site 3 out of 4 in 7h9a

Go back to Fluorine Binding Sites List in 7h9a
Fluorine 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 Z56899125 (CHIKV_MACB-X1410)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F206

b:58.7
occ:0.74
 F10 C:FBB206 0.0 58.7 0.7
C5 C:FBB206 1.4 60.9 0.7
C6 C:FBB206 2.4 62.9 0.7
C4 C:FBB206 2.4 61.1 0.7
O C:HOH349 2.9 32.3 0.7
O C:HOH402 3.2 47.1 0.7
C1 C:DMS201 3.4 95.4 1.0
C3 C:FBB206 3.6 65.7 0.7
C1 C:FBB206 3.6 63.3 0.7
N C:ARG144 3.7 56.3 1.0
CA C:CYS143 3.7 41.2 1.0
O C:HOH388 3.9 39.5 0.7
C C:CYS143 4.0 48.4 1.0
C2 C:FBB206 4.1 66.8 0.7
O C:TYR142 4.2 37.9 1.0
CG C:ARG144 4.2 78.7 1.0
CB C:ARG144 4.2 59.6 1.0
CB C:CYS143 4.6 41.1 1.0
N C:CYS143 4.6 36.9 1.0
CA C:ARG144 4.6 53.5 1.0
CG2 C:VAL33 4.7 51.7 0.7
C C:TYR142 4.7 37.8 1.0
S C:DMS201 4.9 120.5 1.0
O C:CYS143 4.9 47.6 1.0
C2 C:DMS201 5.0 113.4 1.0

Fluorine binding site 4 out of 4 in 7h9a

Go back to Fluorine Binding Sites List in 7h9a
Fluorine 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 Z56899125 (CHIKV_MACB-X1410)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F206

b:36.7
occ:0.48
 F10 D:FBB206 0.0 36.7 0.5
C5 D:FBB206 1.4 36.5 0.5
C4 D:FBB206 2.3 37.0 0.5
C6 D:FBB206 2.3 37.1 0.5
O D:HOH403 2.7 48.9 0.5
O D:HOH367 2.9 30.8 0.5
CB D:ARG144 3.1 52.2 0.5
N D:ARG144 3.2 48.5 0.5
O D:HOH391 3.3 28.8 0.5
CA D:ARG144 3.4 51.3 0.5
C D:CYS143 3.6 43.0 0.5
C3 D:FBB206 3.6 37.2 0.5
C1 D:FBB206 3.6 38.1 0.5
CA D:CYS143 3.9 44.2 0.5
C2 D:FBB206 4.1 37.3 0.5
O D:TYR142 4.3 39.7 1.0
O D:CYS143 4.3 41.3 0.5
CG D:ARG144 4.3 53.9 0.5
N D:CYS143 4.6 40.6 0.5
CD D:ARG144 4.7 54.8 0.5
CG2 D:VAL33 4.8 41.1 1.0
C D:TYR142 4.8 39.7 1.0
C D:ARG144 4.9 52.6 0.5

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: Fri Aug 2 07:48:17 2024

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