Chlorine in PDB 7h8r: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z218760918 (CHIKV_MACB-X1288)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z218760918 (CHIKV_MACB-X1288)

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 Z218760918 (CHIKV_MACB-X1288):
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 Z218760918 (CHIKV_MACB-X1288), PDB code: 7h8r 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) 75.88 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.613, 87.613, 85.695, 90, 90, 120
R / Rfree (%) 18.4 / 22.3

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 Z218760918 (CHIKV_MACB-X1288) (pdb code 7h8r). 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 Z218760918 (CHIKV_MACB-X1288), PDB code: 7h8r:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:27.7
occ:1.00
 N A:GLY112 3.3 26.7 1.0
O A:HOH360 3.4 17.2 0.6
O A:HOH431 3.4 39.7 0.6
N A:TYR114 3.5 26.1 1.0
CB A:TYR114 3.7 23.1 1.0
CA A:GLY112 3.7 28.5 1.0
N A:VAL113 3.7 30.9 1.0
O A:HOH339 3.8 42.3 0.6
CA A:SER110 3.9 21.6 1.0
C A:GLY112 3.9 26.1 1.0
N A:THR111 3.9 25.3 0.6
N A:SER110 3.9 20.9 1.0
C A:SER110 4.1 24.0 1.0
CA A:TYR114 4.2 25.1 1.0
CG A:TYR114 4.2 22.0 1.0
O A:HOH342 4.3 49.5 0.6
O A:HOH423 4.3 34.0 0.6
O A:HOH418 4.3 27.8 0.6
C A:THR111 4.5 28.1 0.6
C A:VAL113 4.5 33.8 1.0
CG2 A:VAL113 4.6 35.0 1.0
CD2 A:TYR114 4.6 22.4 1.0
O A:GLY112 4.6 27.8 1.0
CA A:VAL113 4.6 30.9 1.0
C1 A:DMS202 4.7 45.2 1.0
CD1 A:TYR114 4.8 24.6 1.0
CA A:THR111 4.8 25.8 0.6
C A:TYR114 4.9 24.0 1.0
O A:SER110 5.0 26.4 1.0

Chlorine binding site 2 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:43.9
occ:1.00
 N A:ASP10 3.4 23.9 1.0
CB B:PRO42 3.8 40.9 0.6
OH B:TYR38 3.8 49.8 1.0
CE A:LYS13 3.8 48.2 1.0
CB A:ASP10 3.9 28.3 1.0
CB A:MET9 3.9 27.2 1.0
CA A:MET9 3.9 24.6 1.0
NZ A:LYS13 3.9 47.9 1.0
C1 A:HLR209 4.0 74.1 0.6
CG B:PRO42 4.1 40.1 0.6
C6 A:HLR209 4.1 74.8 0.6
CD A:LYS13 4.2 42.2 1.0
C A:MET9 4.2 22.8 1.0
C A:HLR209 4.3 74.2 0.6
CA A:ASP10 4.3 25.4 1.0
CZ B:TYR38 4.3 45.2 1.0
O7 A:HLR209 4.4 76.8 0.6
C2 A:HLR209 4.4 74.5 0.6
O A:HOH313 4.5 34.4 0.6
N1 A:HLR209 4.5 74.6 0.6
CE2 B:TYR38 4.5 38.8 1.0
C5 A:HLR209 4.7 73.8 0.6
N2 A:HLR209 4.8 72.6 0.6
C3 A:HLR209 4.9 73.6 0.6

Chlorine binding site 3 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:43.9
occ:1.00
 O B:HOH393 2.9 29.2 0.6
N B:ARG144 3.1 43.5 1.0
N B:ASP145 3.4 43.1 1.0
C1 B:DMS203 3.6 61.3 1.0
CB B:CYS143 3.7 37.6 1.0
CE3 B:TRP148 3.9 31.8 1.0
CB B:ASP145 3.9 46.4 1.0
CA B:CYS143 4.0 34.5 1.0
CA B:ARG144 4.0 48.8 1.0
O B:DMS203 4.0 63.4 1.0
C B:CYS143 4.0 38.6 1.0
CD2 B:TRP148 4.1 33.4 1.0
CB B:TRP148 4.1 37.0 1.0
C B:ARG144 4.2 48.3 1.0
CB B:ARG144 4.2 53.2 1.0
CG B:TRP148 4.2 38.7 1.0
CA B:ASP145 4.3 47.0 1.0
C4 B:HLR206 4.3 39.7 0.6
S B:DMS203 4.4 68.9 1.0
CZ3 B:TRP148 4.7 28.1 1.0
C5 B:HLR206 4.8 40.5 0.6
SG B:CYS143 5.0 38.3 1.0
O B:ASP145 5.0 41.8 1.0

Chlorine binding site 4 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:22.9
occ:1.00
 O B:HOH345 3.0 20.0 0.6
N B:GLY112 3.3 23.1 1.0
N B:TYR114 3.5 22.2 1.0
C1 B:DMS201 3.5 80.9 0.6
CB B:TYR114 3.6 21.0 1.0
CA B:GLY112 3.7 24.3 1.0
N B:VAL113 3.7 25.4 1.0
N B:THR111 3.8 23.2 1.0
C B:GLY112 3.8 24.1 1.0
C1 B:DMS202 3.9 48.1 1.0
CA B:SER110 3.9 21.1 1.0
N B:SER110 4.0 20.6 1.0
C B:SER110 4.1 24.4 1.0
CA B:TYR114 4.1 23.0 1.0
CG B:TYR114 4.2 21.4 1.0
O B:HOH373 4.3 23.9 0.6
S B:DMS201 4.3 84.7 0.6
C B:THR111 4.4 24.1 1.0
C B:VAL113 4.5 27.0 1.0
O B:GLY112 4.5 24.3 1.0
CG2 B:VAL113 4.6 30.4 1.0
CA B:VAL113 4.6 27.4 1.0
CD2 B:TYR114 4.7 20.3 1.0
CD1 B:TYR114 4.8 21.6 1.0
CA B:THR111 4.8 22.0 1.0
C B:TYR114 4.9 23.0 1.0
O B:HOH348 4.9 27.5 0.6
O B:SER110 4.9 23.6 1.0

Chlorine binding site 5 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:33.2
occ:1.00
 O C:HOH376 3.2 23.3 0.5
N C:GLY112 3.4 31.8 1.0
CB C:TYR114 3.6 31.8 1.0
O C:DMS201 3.6 79.2 1.0
N C:TYR114 3.6 32.7 1.0
S C:DMS201 3.7 97.5 1.0
C2 C:DMS201 3.8 88.3 1.0
N C:THR111 3.9 24.5 1.0
CA C:GLY112 3.9 34.5 1.0
N C:VAL113 3.9 38.1 1.0
N C:SER110 4.0 23.0 1.0
CA C:SER110 4.1 22.4 1.0
CG C:TYR114 4.1 33.3 1.0
C C:GLY112 4.1 31.7 1.0
CA C:TYR114 4.2 29.9 1.0
C C:SER110 4.3 24.1 1.0
C2 C:DMS204 4.3 96.0 1.0
CG2 C:VAL113 4.3 51.0 1.0
O C:DMS204 4.5 94.6 1.0
C C:THR111 4.5 33.2 1.0
C C:VAL113 4.7 39.5 1.0
CD2 C:TYR114 4.7 36.4 1.0
S C:DMS204 4.8 99.2 1.0
CD1 C:TYR114 4.8 35.4 1.0
CA C:THR111 4.8 26.0 1.0
CA C:VAL113 4.8 42.6 1.0
O C:GLY112 4.9 33.4 1.0
CB C:ALA22 4.9 25.9 1.0
C C:TYR114 5.0 27.7 1.0

Chlorine binding site 6 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:45.5
occ:1.00
 N D:ARG144 3.2 36.2 0.6
N D:ASP145 3.6 40.5 1.0
CB D:CYS143 3.7 35.3 1.0
O D:HOH410 3.7 48.0 0.6
CB D:ASP145 3.9 44.3 1.0
CA D:CYS143 4.0 32.4 1.0
CE3 D:TRP148 4.0 40.7 1.0
CA D:ARG144 4.0 40.0 0.6
CB D:TRP148 4.1 35.9 1.0
C D:CYS143 4.1 34.5 1.0
CB D:ARG144 4.1 43.5 0.6
CD2 D:TRP148 4.1 42.9 1.0
CG D:TRP148 4.2 39.9 1.0
C D:ARG144 4.2 42.1 0.6
O D:HOH424 4.3 41.0 0.6
CA D:ASP145 4.4 43.7 1.0
C4 D:HLR208 4.6 38.0 0.6
C5 D:HLR208 4.8 37.5 0.6
CZ3 D:TRP148 4.8 44.8 1.0
O D:HOH341 4.9 30.8 0.6

Chlorine binding site 7 out of 7 in 7h8r

Go back to Chlorine Binding Sites List in 7h8r
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 Z218760918 (CHIKV_MACB-X1288)


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 Z218760918 (CHIKV_MACB-X1288) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:28.9
occ:1.00
 C2 D:DMS201 3.3 74.7 1.0
N D:GLY112 3.4 30.9 1.0
O D:HOH330 3.5 20.3 0.5
N D:TYR114 3.5 25.8 1.0
CB D:TYR114 3.6 24.2 1.0
S D:DMS201 3.7 85.3 1.0
CA D:GLY112 3.7 31.9 1.0
N D:THR111 3.8 26.3 1.0
CA D:SER110 3.8 23.3 1.0
N D:SER110 3.9 21.3 1.0
N D:VAL113 3.9 27.8 1.0
C D:GLY112 3.9 30.0 1.0
C D:SER110 4.0 26.8 1.0
CA D:TYR114 4.2 24.2 1.0
O D:DMS201 4.2 91.0 1.0
CG D:TYR114 4.2 22.0 1.0
C2 D:DMS204 4.2 56.8 1.0
O D:HOH386 4.3 30.5 0.6
C D:THR111 4.5 30.8 1.0
C1 D:DMS204 4.5 52.5 1.0
C D:VAL113 4.6 26.1 1.0
CG2 D:VAL113 4.6 37.6 1.0
CD2 D:TYR114 4.7 20.4 1.0
O D:GLY112 4.7 30.7 1.0
CA D:THR111 4.8 28.1 1.0
CA D:VAL113 4.8 29.0 1.0
CD1 D:TYR114 4.8 22.5 1.0
C D:TYR114 4.9 25.5 1.0
O D:SER110 4.9 25.6 1.0
C D:LEU109 5.0 22.0 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 22:47:39 2024

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