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Chlorine in PDB 7h6q: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)

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 Z1148165337 (CHIKV_MACB-X0312):
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 Z1148165337 (CHIKV_MACB-X0312), PDB code: 7h6q 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) 75.73 / 1.35
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.446, 87.446, 85.63, 90, 90, 120
R / Rfree (%) 18 / 20.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312) (pdb code 7h6q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine 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 Z1148165337 (CHIKV_MACB-X0312), PDB code: 7h6q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 1 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:22.4
occ:1.00
 O A:HOH400 3.1 17.0 0.6
N A:GLY112 3.3 22.4 1.0
O A:HOH444 3.4 19.7 0.6
N A:TYR114 3.6 21.9 1.0
CB A:TYR114 3.7 19.3 1.0
O A:HOH388 3.7 30.8 0.6
N A:VAL113 3.7 25.2 1.0
CA A:GLY112 3.7 23.9 1.0
N A:THR111 3.8 18.8 1.0
CA A:SER110 3.9 17.9 1.0
C A:GLY112 3.9 21.9 1.0
N A:SER110 3.9 16.7 1.0
C A:SER110 4.1 19.4 1.0
CG A:TYR114 4.2 20.3 1.0
CA A:TYR114 4.2 20.2 1.0
O A:HOH434 4.3 31.4 0.6
C A:THR111 4.5 22.8 1.0
C A:VAL113 4.5 27.0 1.0
O A:GLY112 4.6 24.3 1.0
CG2 A:VAL113 4.7 31.9 1.0
CA A:VAL113 4.7 26.3 1.0
CD2 A:TYR114 4.7 19.6 1.0
O A:HOH373 4.7 29.3 0.6
CA A:THR111 4.7 19.6 1.0
O A:HOH383 4.7 35.5 0.6
CD1 A:TYR114 4.8 20.5 1.0
C A:TYR114 4.9 18.6 1.0
O A:SER110 4.9 20.4 1.0
C1 A:DMS202 5.0 43.0 1.0

Chlorine binding site 2 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 2 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.6
occ:0.62
 O A:HOH466 2.5 35.8 0.6
N A:ARG144 3.3 22.4 0.6
N A:ASP145 3.3 24.7 0.6
CB A:ASP145 3.6 28.2 0.6
CB A:CYS143 3.8 18.7 0.6
CE3 A:TRP148 3.9 24.0 1.0
O A:DMS203 4.0 55.2 1.0
CA A:ARG144 4.0 24.4 0.6
CB A:TRP148 4.0 24.6 1.0
CD2 A:TRP148 4.1 24.1 1.0
CB A:ARG144 4.1 28.6 0.6
CA A:ASP145 4.1 28.2 0.6
C A:ARG144 4.1 26.0 0.6
CA A:CYS143 4.1 17.4 0.6
CG A:TRP148 4.1 25.5 1.0
C1 A:DMS203 4.2 61.3 1.0
C A:CYS143 4.2 17.8 0.6
O A:HOH377 4.5 36.4 0.6
S A:DMS203 4.6 73.7 1.0
CZ3 A:TRP148 4.6 24.3 1.0
O A:HOH467 4.7 36.4 0.6
O A:ASP145 4.7 25.6 0.6
SG A:CYS143 4.9 20.1 0.6
O A:HOH358 4.9 24.1 1.0
C A:ASP145 5.0 27.5 0.6
CG A:ASP145 5.0 29.5 0.6

Chlorine binding site 3 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 3 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:36.3
occ:1.00
 O B:HOH401 3.2 29.7 0.6
N B:ARG144 3.2 37.4 1.0
N B:ASP145 3.4 39.8 0.6
CB B:CYS143 3.8 29.2 1.0
CB B:ASP145 3.9 42.4 0.6
CE3 B:TRP148 3.9 27.6 1.0
C1 B:DMS203 4.0 64.9 0.6
CA B:CYS143 4.1 29.2 1.0
CA B:ARG144 4.1 41.6 1.0
C B:CYS143 4.1 32.8 1.0
CD2 B:TRP148 4.2 27.1 1.0
CB B:TRP148 4.2 29.8 1.0
O B:DMS203 4.2 64.5 0.6
C B:ARG144 4.2 41.8 1.0
CA B:ASP145 4.3 41.1 0.6
CB B:ARG144 4.3 46.4 1.0
CG B:TRP148 4.4 31.0 1.0
O B:HOH435 4.5 38.0 0.6
CZ3 B:TRP148 4.7 28.1 1.0
O B:HOH421 4.7 37.7 0.6
S B:DMS203 4.7 67.7 0.6
O B:ASP145 4.9 37.2 0.6
SG B:CYS143 5.0 33.0 1.0

Chlorine binding site 4 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 4 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.2
occ:1.00
 O B:HOH346 3.1 17.7 0.6
N B:GLY112 3.2 20.6 1.0
N B:TYR114 3.5 19.5 1.0
CA B:GLY112 3.6 22.2 1.0
CB B:TYR114 3.7 17.8 1.0
N B:VAL113 3.7 22.8 0.6
N B:THR111 3.8 20.1 1.0
S B:DMS201 3.8 65.6 1.0
C B:GLY112 3.8 21.4 1.0
CA B:SER110 3.9 18.4 1.0
N B:SER110 3.9 17.6 1.0
O B:DMS201 3.9 65.2 1.0
C1 B:DMS202 4.0 46.5 0.6
C B:SER110 4.0 21.6 1.0
CA B:TYR114 4.2 19.6 1.0
CG B:TYR114 4.2 16.7 1.0
O B:HOH399 4.3 27.1 0.6
CG2 B:VAL113 4.4 24.7 0.6
C B:THR111 4.4 21.2 1.0
C B:VAL113 4.5 23.1 0.6
S B:DMS202 4.5 46.4 0.6
O B:GLY112 4.5 22.1 1.0
CA B:VAL113 4.6 23.7 0.6
CD2 B:TYR114 4.7 17.9 1.0
CA B:THR111 4.7 19.8 1.0
CD1 B:TYR114 4.8 17.8 1.0
C B:TYR114 4.9 19.1 1.0
O B:SER110 4.9 20.6 1.0
O B:HOH368 4.9 26.2 0.6

Chlorine binding site 5 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 5 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:32.9
occ:1.00
 O C:HOH550 2.5 31.4 0.6
N C:ARG144 3.3 27.4 0.6
N C:ASP145 3.3 28.8 0.6
O C:HOH509 3.4 41.0 0.6
CB C:CYS143 3.6 24.1 1.0
C1 C:DMS306 3.7 53.8 0.6
CB C:ASP145 3.9 31.1 0.6
CE3 C:TRP148 4.0 26.3 1.0
CA C:CYS143 4.0 23.0 1.0
CB C:TRP148 4.1 25.0 1.0
CA C:ARG144 4.1 28.7 0.6
C C:CYS143 4.2 25.1 1.0
CD2 C:TRP148 4.2 24.7 1.0
CA C:ASP145 4.2 30.9 0.6
C12 C:YG5305 4.2 31.4 0.6
C C:ARG144 4.2 29.7 0.6
CB C:ARG144 4.3 31.9 0.6
CG C:TRP148 4.3 26.9 1.0
O C:DMS306 4.3 54.4 0.6
O C:HOH421 4.4 36.3 0.6
C11 C:YG5305 4.5 30.3 0.6
O C:ASP145 4.7 29.5 0.6
CZ3 C:TRP148 4.8 26.0 1.0
S C:DMS306 4.8 56.7 0.6
SG C:CYS143 4.8 24.9 1.0
O C:HOH467 4.9 21.5 0.6

Chlorine binding site 6 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 6 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:44.4
occ:1.00
 O B:HOH398 3.1 33.1 0.6
N C:VAL52 3.4 24.1 1.0
CA C:PRO51 3.6 27.1 1.0
CB C:PRO51 3.8 26.0 1.0
O C:HOH434 3.8 33.2 0.6
CD B:LYS13 3.9 43.0 1.0
CG2 C:VAL52 3.9 27.3 1.0
C C:PRO51 4.0 28.2 1.0
CB B:MET9 4.0 42.8 1.0
CE B:MET9 4.1 42.7 1.0
CB C:PRO25 4.2 31.8 1.0
CB C:VAL52 4.3 25.5 1.0
CA C:VAL52 4.4 25.1 1.0
SD B:MET9 4.4 45.0 1.0
CE B:LYS13 4.6 45.0 1.0
CG C:PRO25 4.7 31.9 1.0
CG B:MET9 4.8 41.9 1.0
CG C:PRO51 4.8 30.8 1.0
N C:PRO51 4.8 25.0 1.0
CB B:LYS13 5.0 36.1 1.0

Chlorine binding site 7 out of 7 in 7h6q

Go back to Chlorine Binding Sites List in 7h6q
Chlorine binding site 7 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1148165337 (CHIKV_MACB-X0312) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:23.6
occ:1.00
 N D:GLY112 3.3 25.5 1.0
O D:HOH354 3.5 19.0 0.5
N D:TYR114 3.5 22.5 1.0
CB D:TYR114 3.7 19.7 1.0
CA D:GLY112 3.7 26.8 1.0
O D:HOH374 3.7 26.3 0.5
N D:VAL113 3.8 25.2 1.0
N D:THR111 3.8 22.5 1.0
CA D:SER110 3.8 19.8 1.0
N D:SER110 3.9 18.8 1.0
C D:GLY112 3.9 28.8 1.0
C2 D:DMS203 4.0 46.7 1.0
C D:SER110 4.0 22.7 1.0
CA D:TYR114 4.2 20.3 1.0
CG D:TYR114 4.2 17.9 1.0
C D:THR111 4.4 26.2 1.0
C D:VAL113 4.5 22.1 1.0
C1 D:DMS203 4.6 51.5 1.0
O D:GLY112 4.6 25.9 1.0
CG2 D:VAL113 4.7 32.2 1.0
CD2 D:TYR114 4.7 18.9 1.0
CA D:VAL113 4.7 26.6 1.0
CA D:THR111 4.7 24.2 1.0
CD1 D:TYR114 4.8 19.0 1.0
C D:TYR114 4.9 22.4 1.0
O D:SER110 4.9 21.1 1.0
C D:LEU109 5.0 18.2 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: Mon Jul 29 22:14:36 2024

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