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Chlorine in PDB 7h77: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)

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 Z198195770 (CHIKV_MACB-X0544):
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 Z198195770 (CHIKV_MACB-X0544), PDB code: 7h77 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) 75.66 / 1.40
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.369, 87.369, 85.664, 90, 90, 120
R / Rfree (%) 18.4 / 21.5

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 Z198195770 (CHIKV_MACB-X0544) (pdb code 7h77). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 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 Z198195770 (CHIKV_MACB-X0544), PDB code: 7h77:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h77

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Chlorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.7
occ:1.00
 N A:GLY112 3.3 21.4 1.0
O A:HOH367 3.3 17.2 0.5
N A:TYR114 3.5 21.2 1.0
S A:DMS206 3.7 72.5 1.0
CB A:TYR114 3.7 18.6 1.0
O A:DMS206 3.7 69.5 1.0
CA A:GLY112 3.7 22.8 1.0
N A:VAL113 3.7 24.4 1.0
C A:GLY112 3.8 21.4 1.0
N A:THR111 3.8 18.4 1.0
CA A:SER110 3.9 17.9 1.0
N A:SER110 3.9 16.6 1.0
C A:SER110 4.1 18.5 1.0
O A:HOH406 4.1 30.7 0.5
CG A:TYR114 4.1 18.8 1.0
CA A:TYR114 4.2 20.0 1.0
C1 A:DMS202 4.2 43.6 0.5
O A:HOH336 4.4 54.2 0.5
C A:THR111 4.5 22.0 1.0
C1 A:DMS206 4.5 73.8 1.0
C A:VAL113 4.5 26.1 1.0
O A:GLY112 4.5 23.2 1.0
CA A:VAL113 4.6 25.7 1.0
CD2 A:TYR114 4.7 18.1 1.0
CG2 A:VAL113 4.7 32.4 1.0
CD1 A:TYR114 4.8 19.5 1.0
CA A:THR111 4.8 19.6 1.0
C A:TYR114 4.9 18.8 1.0
O A:SER110 5.0 19.8 1.0

Chlorine binding site 2 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:24.8
occ:1.00
 N A:ARG144 3.2 20.8 1.0
O A:HOH410 3.3 31.9 0.5
N A:ASP145 3.5 24.6 0.5
CB A:CYS143 3.7 21.3 1.0
O A:DMS203 3.7 50.9 0.5
C1 A:DMS203 3.8 54.4 0.5
CB A:ASP145 3.8 26.0 0.5
CA A:CYS143 4.0 19.1 1.0
CE3 A:TRP148 4.0 23.5 1.0
C A:CYS143 4.1 17.9 1.0
CA A:ARG144 4.1 22.0 1.0
S A:DMS203 4.1 58.0 0.5
CD2 A:TRP148 4.2 24.3 1.0
CB A:TRP148 4.2 22.6 1.0
C A:ARG144 4.3 25.9 1.0
CA A:ASP145 4.3 25.8 0.5
CG A:TRP148 4.3 24.6 1.0
CB A:ARG144 4.4 26.2 1.0
CZ3 A:TRP148 4.8 22.5 1.0
O A:HOH326 4.9 24.2 1.0
SG A:CYS143 4.9 22.1 1.0

Chlorine binding site 3 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:30.7
occ:1.00
 N A:ASP10 3.4 19.1 1.0
NZ A:LYS13 3.5 30.9 1.0
CB B:PRO42 3.7 29.2 1.0
C1 A:DMS211 3.7 37.9 1.0
CB A:ASP10 3.8 22.1 1.0
CE A:LYS13 3.8 31.8 1.0
CG B:PRO42 3.9 28.1 1.0
CB A:MET9 3.9 20.6 1.0
CA A:MET9 4.0 19.1 1.0
CD A:LYS13 4.0 29.1 1.0
OH B:TYR38 4.1 37.0 1.0
NH2 A:ARG144 4.1 35.7 1.0
C A:MET9 4.2 18.1 1.0
CA A:ASP10 4.3 18.9 1.0
O A:DMS211 4.4 40.0 1.0
CE2 B:TYR38 4.4 31.8 1.0
CZ B:TYR38 4.5 37.4 1.0
CZ A:ARG144 4.7 33.5 1.0
O A:HOH301 4.8 38.2 0.6
S A:DMS211 4.8 44.0 1.0

Chlorine binding site 4 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:29.9
occ:1.00
 N B:ARG144 3.3 32.4 0.6
O B:HOH391 3.4 31.6 0.6
N B:ASP145 3.5 34.5 0.6
CB B:CYS143 3.7 30.1 1.0
O B:DMS203 3.9 59.7 0.6
C1 B:DMS203 3.9 62.5 0.6
CE3 B:TRP148 3.9 28.1 1.0
CB B:ASP145 4.0 36.8 0.6
CA B:CYS143 4.0 27.5 1.0
C B:CYS143 4.1 30.6 1.0
CA B:ARG144 4.1 34.3 0.6
CD2 B:TRP148 4.2 28.2 1.0
C B:ARG144 4.3 34.9 0.6
CB B:ARG144 4.3 35.6 0.6
CB B:TRP148 4.3 30.2 1.0
CA B:ASP145 4.3 36.0 0.6
CG B:TRP148 4.4 31.5 1.0
S B:DMS203 4.4 64.9 0.6
CZ3 B:TRP148 4.6 26.5 1.0
O B:HOH423 4.8 26.0 0.6
C2 B:DMS201 4.8 88.6 0.6
CG B:ARG144 4.9 38.0 0.6

Chlorine binding site 5 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.4
occ:1.00
 N B:GLY112 3.3 19.7 1.0
O B:HOH380 3.3 18.6 0.6
N B:TYR114 3.5 19.5 1.0
CB B:TYR114 3.7 17.4 1.0
CA B:GLY112 3.7 21.8 1.0
S B:DMS201 3.7 91.8 0.6
N B:VAL113 3.7 21.8 0.6
C B:GLY112 3.8 20.6 1.0
N B:THR111 3.9 19.5 1.0
CA B:SER110 3.9 18.4 1.0
O B:DMS201 3.9 89.3 0.6
N B:SER110 4.0 17.6 1.0
C B:SER110 4.1 21.7 1.0
C1 B:DMS202 4.1 60.4 0.6
CA B:TYR114 4.2 19.7 1.0
O B:HOH404 4.2 24.8 0.6
CG B:TYR114 4.2 17.0 1.0
CG2 B:VAL113 4.3 24.4 0.6
C B:THR111 4.4 21.5 1.0
C1 B:DMS201 4.5 88.2 0.6
C B:VAL113 4.5 21.5 0.6
O B:GLY112 4.6 21.5 1.0
CA B:VAL113 4.6 22.7 0.6
CD2 B:TYR114 4.7 17.9 1.0
CD1 B:TYR114 4.8 18.0 1.0
CA B:THR111 4.8 18.9 1.0
O B:HOH387 4.8 27.0 0.6
C B:TYR114 4.9 18.9 1.0
O B:SER110 4.9 20.6 1.0

Chlorine binding site 6 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.8
occ:0.62
 N C:VAL52 3.3 27.9 1.0
O B:HOH400 3.6 33.1 0.6
CG2 C:VAL52 3.6 27.4 1.0
CE B:MET9 3.7 38.4 1.0
CA C:PRO51 3.7 30.2 1.0
CB C:PRO25 3.8 31.0 1.0
CD B:LYS13 3.9 41.5 1.0
O C:HOH323 4.0 34.9 0.6
C C:PRO51 4.0 32.5 1.0
CB C:PRO51 4.1 29.0 1.0
CG C:PRO25 4.1 31.9 1.0
CB C:VAL52 4.1 26.5 1.0
CA C:VAL52 4.3 27.2 1.0
CB B:MET9 4.3 39.8 1.0
SD B:MET9 4.4 41.9 1.0
CE B:LYS13 4.8 44.5 1.0
CB B:LYS13 4.8 34.4 1.0
CG B:LYS13 4.9 40.1 1.0
CG B:MET9 5.0 38.8 1.0
N C:PRO51 5.0 27.9 1.0

Chlorine binding site 7 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


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 Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:30.6
occ:1.00
 O C:HOH359 3.2 20.5 0.6
N C:GLY112 3.4 29.4 1.0
N C:TYR114 3.4 27.9 1.0
CB C:TYR114 3.5 25.5 1.0
S C:DMS201 3.7 128.3 0.6
O C:DMS201 3.7 123.1 0.6
N C:VAL113 3.7 35.2 1.0
C2 C:DMS201 3.9 126.2 0.6
N C:THR111 3.9 21.5 1.0
CA C:GLY112 3.9 30.5 1.0
C C:GLY112 4.0 28.8 1.0
CG C:TYR114 4.1 26.2 1.0
CA C:TYR114 4.1 26.0 1.0
CA C:SER110 4.1 20.4 1.0
N C:SER110 4.1 20.3 1.0
C2 C:DMS205 4.2 101.7 1.0
C C:SER110 4.2 20.7 1.0
CG2 C:VAL113 4.3 41.2 1.0
C C:VAL113 4.4 34.3 1.0
C C:THR111 4.5 29.3 1.0
CD2 C:TYR114 4.6 27.5 1.0
CA C:VAL113 4.6 36.0 1.0
CD1 C:TYR114 4.7 27.6 1.0
S C:DMS205 4.8 101.8 1.0
O C:GLY112 4.8 29.0 1.0
CA C:THR111 4.8 22.3 1.0
O C:DMS205 4.8 96.2 1.0
C C:TYR114 4.8 23.6 1.0

Chlorine binding site 8 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:38.8
occ:1.00
 N D:ARG144 3.2 36.6 0.6
N D:ASP145 3.8 40.2 0.6
CB D:ASP145 3.9 43.2 0.6
CE3 D:TRP148 3.9 36.5 1.0
CB D:CYS143 3.9 30.3 0.6
CA D:ARG144 4.0 40.0 0.6
CB D:ARG144 4.1 44.3 0.6
CA D:CYS143 4.1 30.3 0.6
C D:CYS143 4.1 32.6 0.6
CB D:TRP148 4.2 35.7 1.0
C D:ARG144 4.2 41.8 0.6
O D:HOH379 4.2 38.9 0.6
CD2 D:TRP148 4.2 39.0 1.0
CG D:TRP148 4.3 38.5 1.0
CA D:ASP145 4.5 42.5 0.6
CZ3 D:TRP148 4.7 40.0 1.0
O D:HOH353 4.9 28.2 0.6

Chlorine binding site 9 out of 9 in 7h77

Go back to Chlorine Binding Sites List in 7h77
Chlorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198195770 (CHIKV_MACB-X0544) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:26.2
occ:1.00
 O D:HOH423 3.1 38.5 0.6
N D:GLY112 3.3 28.3 1.0
O D:HOH356 3.5 21.9 0.6
N D:TYR114 3.5 22.7 1.0
CB D:TYR114 3.7 21.4 1.0
N D:THR111 3.8 22.4 1.0
CA D:GLY112 3.8 29.9 1.0
N D:VAL113 3.9 26.1 1.0
N D:SER110 3.9 19.2 1.0
CA D:SER110 3.9 20.5 1.0
C D:GLY112 3.9 29.3 1.0
O D:HOH370 3.9 29.6 0.6
C D:SER110 4.0 23.2 1.0
CA D:TYR114 4.2 21.3 1.0
CG D:TYR114 4.2 18.8 1.0
C2 D:DMS203 4.3 41.2 0.6
C D:THR111 4.4 29.2 1.0
C D:VAL113 4.5 21.4 1.0
C1 D:DMS203 4.6 41.2 0.6
O D:GLY112 4.7 28.7 1.0
CD2 D:TYR114 4.7 18.2 1.0
CA D:THR111 4.7 25.1 1.0
CA D:VAL113 4.8 28.5 1.0
CD1 D:TYR114 4.8 19.6 1.0
CG2 D:VAL113 4.8 35.4 1.0
O D:HOH333 4.8 39.4 0.6
C D:TYR114 4.9 21.8 1.0
O D:SER110 4.9 22.6 1.0
C D:LEU109 5.0 19.1 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: Sun Jul 13 02:16:58 2025

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