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Chlorine in PDB 7h8f: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57299966 (CHIKV_MACB-X1183)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57299966 (CHIKV_MACB-X1183)

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 Z57299966 (CHIKV_MACB-X1183):
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 Z57299966 (CHIKV_MACB-X1183), PDB code: 7h8f 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) 75.40 / 1.42
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.067, 87.067, 85.403, 90, 90, 120
R / Rfree (%) 18.6 / 21.8

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 Z57299966 (CHIKV_MACB-X1183) (pdb code 7h8f). 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 Z57299966 (CHIKV_MACB-X1183), PDB code: 7h8f:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:21.6
occ:1.00
 O A:HOH377 3.2 18.6 1.0
N A:GLY112 3.3 22.9 1.0
N A:TYR114 3.6 22.0 1.0
CA A:GLY112 3.7 23.5 1.0
C2 A:DMS202 3.7 33.1 0.5
CB A:TYR114 3.7 19.4 1.0
N A:VAL113 3.7 23.6 0.5
C A:GLY112 3.8 21.6 1.0
CA A:SER110 3.9 17.2 1.0
N A:THR111 3.9 19.1 1.0
N A:SER110 3.9 16.9 1.0
C A:SER110 4.1 19.1 1.0
CG A:TYR114 4.2 19.3 1.0
CA A:TYR114 4.2 20.2 1.0
CG2 A:VAL113 4.2 24.8 0.5
O A:HOH414 4.3 41.3 0.3
C A:THR111 4.5 23.4 1.0
O A:HOH433 4.5 29.2 0.5
C A:VAL113 4.6 23.4 0.5
O A:GLY112 4.6 24.1 1.0
CA A:VAL113 4.6 24.1 0.5
CD2 A:TYR114 4.7 17.9 1.0
C1 A:DMS202 4.7 30.7 0.5
CD1 A:TYR114 4.8 20.4 1.0
CA A:THR111 4.8 19.6 1.0
S A:DMS202 4.8 34.1 0.5
C A:TYR114 4.9 19.3 1.0
O A:SER110 5.0 20.1 1.0

Chlorine binding site 2 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.9
occ:1.00
 O A:HOH459 2.6 35.0 0.6
N A:ARG144 3.2 21.3 1.0
N A:ASP145 3.4 23.8 1.0
C1 A:DMS203 3.6 43.1 0.5
O A:DMS203 3.7 42.3 0.5
CB A:CYS143 3.7 19.9 1.0
CB A:ASP145 3.8 28.5 1.0
S A:DMS203 3.8 45.4 0.5
CE3 A:TRP148 3.9 23.7 1.0
CA A:ARG144 4.0 22.5 1.0
CA A:CYS143 4.0 18.6 1.0
C A:CYS143 4.1 18.4 1.0
CD2 A:TRP148 4.1 23.4 1.0
C A:ARG144 4.2 25.9 1.0
CB A:TRP148 4.2 22.9 1.0
CA A:ASP145 4.2 28.9 1.0
CG A:TRP148 4.3 23.9 1.0
CB A:ARG144 4.3 27.8 1.0
CZ3 A:TRP148 4.6 24.2 1.0
O A:HOH331 4.9 25.0 1.0
SG A:CYS143 4.9 21.5 1.0
O A:ASP145 5.0 26.0 1.0

Chlorine binding site 3 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:38.7
occ:1.00
 N A:ASP10 3.4 20.4 1.0
C1 A:DMS211 3.5 59.0 1.0
NZ A:LYS13 3.6 38.1 1.0
CB B:PRO42 3.7 34.1 1.0
CG B:PRO42 3.8 31.3 1.0
CB A:ASP10 3.8 21.6 1.0
CE A:LYS13 3.8 38.7 1.0
OH B:TYR38 3.8 43.8 1.0
CB A:MET9 3.9 22.1 1.0
CA A:MET9 4.0 20.8 1.0
NH2 A:ARG144 4.0 38.7 1.0
CD A:LYS13 4.1 32.6 1.0
C A:MET9 4.2 19.3 1.0
O A:DMS211 4.2 62.2 1.0
CA A:ASP10 4.3 19.6 1.0
CZ B:TYR38 4.4 40.2 1.0
CZ A:ARG144 4.6 38.1 1.0
S A:DMS211 4.6 65.1 1.0
CE2 B:TYR38 4.6 34.6 1.0
NE A:ARG144 4.9 40.1 1.0
C2 A:DMS211 5.0 64.8 1.0

Chlorine binding site 4 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:18.4
occ:1.00
 O B:HOH354 3.2 19.9 1.0
N B:GLY112 3.2 19.9 1.0
N B:TYR114 3.5 20.2 1.0
CA B:GLY112 3.6 21.5 1.0
CB B:TYR114 3.7 17.7 1.0
N B:VAL113 3.7 22.3 1.0
O B:HOH421 3.7 32.4 0.6
C B:GLY112 3.8 20.4 1.0
N B:THR111 3.9 20.0 1.0
CA B:SER110 3.9 17.4 1.0
N B:SER110 4.0 17.9 1.0
C1 B:DMS201 4.1 46.4 1.0
C B:SER110 4.1 20.7 1.0
CA B:TYR114 4.1 20.6 1.0
CG B:TYR114 4.2 16.6 1.0
O B:HOH395 4.2 31.6 0.6
C B:THR111 4.4 21.3 1.0
C B:VAL113 4.5 23.7 1.0
O B:GLY112 4.5 21.6 1.0
CD2 B:TYR114 4.6 17.3 1.0
CA B:VAL113 4.7 23.3 1.0
CG2 B:VAL113 4.7 27.4 1.0
CD1 B:TYR114 4.7 17.6 1.0
O B:HOH337 4.7 29.6 0.6
CA B:THR111 4.8 19.1 1.0
C B:TYR114 4.9 18.6 1.0
O B:SER110 4.9 19.8 1.0
S B:DMS201 4.9 44.7 1.0

Chlorine binding site 5 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:36.4
occ:1.00
 N C:ARG144 3.3 31.8 0.5
N C:ASP145 3.4 32.5 0.5
CB C:CYS143 3.6 24.5 1.0
C1 C:DMS208 3.8 87.6 1.0
O C:DMS208 3.9 84.5 1.0
CE3 C:TRP148 3.9 27.8 1.0
CB C:ASP145 4.0 34.0 0.5
CA C:CYS143 4.0 25.7 1.0
CB C:TRP148 4.1 28.9 1.0
CD2 C:TRP148 4.1 29.4 1.0
CA C:ARG144 4.1 33.0 0.5
C C:CYS143 4.2 29.0 1.0
S C:DMS208 4.2 86.5 1.0
CG C:TRP148 4.2 29.9 1.0
CB C:ARG144 4.2 36.1 0.5
C C:ARG144 4.2 32.8 0.5
CA C:ASP145 4.3 33.5 0.5
O C:HOH419 4.5 64.5 1.0
CZ3 C:TRP148 4.7 28.7 1.0
O C:ASP145 4.8 30.8 0.5
O C:HOH348 4.8 26.9 1.0
SG C:CYS143 4.8 26.3 1.0

Chlorine binding site 6 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:56.0
occ:1.00
 O B:HOH422 3.4 39.7 0.6
N C:VAL52 3.4 28.9 1.0
CA C:PRO51 3.4 31.8 1.0
CB C:PRO51 3.5 32.3 1.0
CD B:LYS13 3.7 49.5 1.0
C C:PRO51 4.0 33.2 1.0
CG2 C:VAL52 4.0 31.4 1.0
CB C:PRO25 4.1 36.3 1.0
CB B:MET9 4.2 42.9 1.0
CE B:MET9 4.2 46.8 1.0
CE B:LYS13 4.2 50.5 1.0
CB C:VAL52 4.4 28.2 1.0
SD B:MET9 4.4 49.1 1.0
CA C:VAL52 4.5 28.3 1.0
CG C:PRO25 4.5 36.0 1.0
CG C:PRO51 4.6 35.1 1.0
N C:PRO51 4.7 29.4 1.0
CG B:MET9 4.9 44.8 1.0
CG B:LYS13 4.9 47.8 1.0

Chlorine binding site 7 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:28.0
occ:1.00
 O C:HOH378 3.3 21.6 0.6
N C:GLY112 3.4 31.6 1.0
O C:DMS201 3.4 67.0 1.0
CB C:TYR114 3.5 28.6 1.0
S C:DMS201 3.6 89.8 1.0
N C:TYR114 3.6 30.1 1.0
C2 C:DMS201 3.7 82.9 1.0
CA C:GLY112 3.8 36.1 1.0
N C:THR111 3.9 23.2 1.0
N C:VAL113 3.9 38.9 1.0
O C:HOH412 4.0 32.0 0.6
N C:SER110 4.0 20.8 1.0
CA C:SER110 4.0 20.6 1.0
CG C:TYR114 4.0 27.5 1.0
C C:GLY112 4.1 34.9 1.0
CA C:TYR114 4.1 29.3 1.0
C C:SER110 4.2 22.3 1.0
C2 C:DMS206 4.3 165.9 0.6
CD2 C:TYR114 4.5 28.3 1.0
C C:THR111 4.5 29.4 1.0
CG2 C:VAL113 4.5 44.8 1.0
C C:VAL113 4.6 36.2 1.0
CD1 C:TYR114 4.7 28.9 1.0
O C:GLY112 4.8 32.7 1.0
CA C:VAL113 4.8 41.0 1.0
CA C:THR111 4.8 24.6 1.0
S C:DMS206 4.9 167.3 0.6
C C:TYR114 4.9 27.3 1.0
CB C:ALA22 5.0 23.4 1.0

Chlorine binding site 8 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:36.8
occ:1.00
 N D:ARG144 3.3 34.2 0.5
N D:ASP145 3.6 38.5 1.0
CB D:CYS143 3.6 31.3 1.0
CE3 D:TRP148 3.8 40.1 1.0
CB D:ASP145 3.9 44.2 1.0
CA D:CYS143 4.0 30.4 1.0
CB D:TRP148 4.0 36.1 1.0
CD2 D:TRP148 4.1 40.1 1.0
CA D:ARG144 4.1 37.3 0.5
CB D:ARG144 4.1 39.3 0.5
C D:CYS143 4.1 32.8 1.0
CG D:TRP148 4.1 39.2 1.0
O D:HOH444 4.2 59.2 1.0
C D:ARG144 4.2 39.5 0.5
CA D:ASP145 4.4 42.3 1.0
CZ3 D:TRP148 4.6 39.1 1.0
O D:HOH313 4.9 29.6 1.0
SG D:CYS143 4.9 31.2 1.0

Chlorine binding site 9 out of 9 in 7h8f

Go back to Chlorine Binding Sites List in 7h8f
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 Z57299966 (CHIKV_MACB-X1183)


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 Z57299966 (CHIKV_MACB-X1183) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:23.0
occ:1.00
 O D:HOH370 3.2 20.7 1.0
N D:GLY112 3.3 25.9 1.0
N D:TYR114 3.5 22.0 1.0
C2 D:DMS201 3.6 59.3 1.0
CB D:TYR114 3.7 19.6 1.0
S D:DMS201 3.7 67.4 1.0
CA D:GLY112 3.7 28.0 1.0
N D:THR111 3.8 24.6 1.0
N D:VAL113 3.8 24.9 1.0
N D:SER110 3.8 18.9 1.0
CA D:SER110 3.9 21.2 1.0
C D:GLY112 3.9 28.1 1.0
C D:SER110 4.0 24.0 1.0
O D:DMS201 4.0 60.0 1.0
O D:HOH396 4.1 34.8 0.6
C2 D:DMS203 4.1 50.4 1.0
CG D:TYR114 4.1 18.1 1.0
CA D:TYR114 4.2 21.0 1.0
C1 D:DMS203 4.4 49.1 1.0
C D:THR111 4.5 28.2 1.0
C D:VAL113 4.5 22.4 1.0
CD2 D:TYR114 4.6 19.5 1.0
O D:GLY112 4.7 27.5 1.0
CG2 D:VAL113 4.7 32.8 1.0
CA D:THR111 4.8 26.6 1.0
CD1 D:TYR114 4.8 20.2 1.0
CA D:VAL113 4.8 25.1 1.0
O D:SER110 4.9 22.4 1.0
C D:TYR114 4.9 22.2 1.0
C D:LEU109 5.0 18.3 1.0
S D:DMS203 5.0 52.0 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: Sun Jul 13 02:33:16 2025

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