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Chlorine in PDB 7h8n: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)

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 Z255114686 (CHIKV_MACB-X1260):
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 Z255114686 (CHIKV_MACB-X1260), PDB code: 7h8n 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) 56.92 / 1.46
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.659, 87.659, 85.791, 90, 90, 120
R / Rfree (%) 19.1 / 22.5

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 Z255114686 (CHIKV_MACB-X1260) (pdb code 7h8n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 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 Z255114686 (CHIKV_MACB-X1260), PDB code: 7h8n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 1 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.5
occ:1.00
 O A:HOH374 3.3 19.6 0.5
N A:GLY112 3.4 26.1 1.0
S A:DMS206 3.5 64.5 1.0
O A:DMS206 3.6 55.9 1.0
N A:TYR114 3.6 24.2 1.0
CA A:GLY112 3.7 26.2 1.0
CB A:TYR114 3.7 21.2 1.0
N A:VAL113 3.8 29.7 1.0
CA A:SER110 3.9 19.0 1.0
N A:THR111 3.9 22.0 1.0
N A:SER110 3.9 18.6 1.0
C A:GLY112 3.9 25.5 1.0
C A:SER110 4.1 22.6 1.0
C1 A:DMS206 4.2 69.3 1.0
CG A:TYR114 4.2 20.2 1.0
CA A:TYR114 4.2 22.9 1.0
C A:THR111 4.5 24.2 1.0
C A:VAL113 4.5 30.1 1.0
O A:HOH384 4.6 35.9 0.6
O A:HOH427 4.6 39.0 0.6
O A:GLY112 4.6 24.4 1.0
CD2 A:TYR114 4.6 19.3 1.0
CG2 A:VAL113 4.7 29.8 1.0
CA A:VAL113 4.7 29.4 1.0
CA A:THR111 4.8 22.0 1.0
CD1 A:TYR114 4.9 21.3 1.0
C A:TYR114 5.0 19.6 1.0
O A:SER110 5.0 23.9 1.0

Chlorine binding site 2 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 2 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:32.3
occ:1.00
 O A:HOH457 2.4 29.2 0.6
N A:ARG144 3.2 28.0 0.6
N A:ASP145 3.4 27.4 1.0
CB A:CYS143 3.8 24.9 1.0
CB A:ASP145 3.8 34.6 1.0
C1 A:DMS203 3.9 65.5 1.0
CE3 A:TRP148 3.9 29.0 1.0
CA A:ARG144 4.0 29.9 0.6
O A:DMS203 4.0 61.2 1.0
CA A:CYS143 4.1 24.4 1.0
CB A:ARG144 4.1 33.3 0.6
S A:DMS203 4.1 71.1 1.0
C A:CYS143 4.1 24.6 1.0
CD2 A:TRP148 4.1 26.6 1.0
CB A:TRP148 4.1 27.1 1.0
C A:ARG144 4.2 30.3 0.6
CG A:TRP148 4.2 29.5 1.0
CA A:ASP145 4.2 33.8 1.0
CZ3 A:TRP148 4.7 26.8 1.0
O A:HOH340 4.9 25.3 1.0
SG A:CYS143 4.9 24.7 1.0
O A:ASP145 4.9 29.9 1.0

Chlorine binding site 3 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 3 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:52.2
occ:1.00
 N B:ARG144 3.2 44.5 0.6
CE3 B:TRP148 3.5 34.6 1.0
N B:ASP145 3.5 48.4 1.0
O B:DMS202 3.6 67.3 0.6
C1 B:DMS202 3.7 64.2 0.6
CB B:CYS143 3.7 40.9 1.0
CD2 B:TRP148 3.8 37.5 1.0
CA B:CYS143 4.0 36.3 1.0
CB B:ARG144 4.0 51.6 0.6
CA B:ARG144 4.0 47.8 0.6
CB B:TRP148 4.0 42.4 1.0
CG B:TRP148 4.1 42.3 1.0
C B:CYS143 4.1 41.1 1.0
CB B:ASP145 4.1 49.7 1.0
S B:DMS202 4.2 67.1 0.6
CZ3 B:TRP148 4.3 33.8 1.0
C B:ARG144 4.3 48.3 0.6
CA B:ASP145 4.4 51.0 1.0
O B:HOH434 4.7 27.8 0.6
CE2 B:TRP148 4.8 38.8 1.0
O B:ASP145 4.9 48.8 1.0
SG B:CYS143 4.9 40.4 1.0

Chlorine binding site 4 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 4 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:21.8
occ:1.00
 O B:HOH454 3.2 26.2 0.6
N B:GLY112 3.3 23.1 0.6
O B:HOH520 3.4 35.0 0.6
N B:TYR114 3.5 22.8 0.6
CA B:GLY112 3.6 24.7 0.6
CB B:TYR114 3.6 20.5 0.6
N B:VAL113 3.8 25.1 1.0
C B:GLY112 3.8 24.9 0.6
CA B:SER110 3.8 20.0 0.6
N B:THR111 3.9 22.4 0.6
O B:HOH476 3.9 31.9 0.6
N B:SER110 3.9 20.1 0.6
O B:HOH417 3.9 81.5 0.6
C B:SER110 4.1 22.5 0.6
CA B:TYR114 4.1 22.1 0.6
CG B:TYR114 4.2 20.7 0.6
C1 B:DMS201 4.3 52.1 0.6
C B:THR111 4.4 24.1 0.6
O B:GLY112 4.5 24.6 0.6
C B:VAL113 4.5 26.4 1.0
CD2 B:TYR114 4.6 21.1 0.6
CA B:VAL113 4.7 26.9 1.0
CG2 B:VAL113 4.7 31.8 1.0
O B:HOH432 4.7 30.9 0.6
CD1 B:TYR114 4.8 20.6 0.6
CA B:THR111 4.8 23.1 0.6
C B:TYR114 4.9 21.6 0.6
O B:SER110 4.9 22.7 0.6

Chlorine binding site 5 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 5 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:46.9
occ:1.00
 O C:DMS207 3.3 51.3 0.6
N C:ASP145 3.3 36.3 0.6
N C:ARG144 3.3 37.1 0.6
CB C:CYS143 3.7 32.2 1.0
CB C:ASP145 3.8 37.6 0.6
CE3 C:TRP148 3.8 32.0 1.0
CD2 C:TRP148 4.1 33.6 1.0
CB C:TRP148 4.1 32.0 1.0
CA C:CYS143 4.1 32.8 1.0
CA C:ARG144 4.1 36.9 0.6
CA C:ASP145 4.2 36.7 0.6
C C:ARG144 4.2 36.4 0.6
CG C:TRP148 4.2 35.5 1.0
C C:CYS143 4.2 34.5 1.0
CB C:ARG144 4.2 41.6 0.6
S C:DMS207 4.3 51.0 0.6
CZ3 C:TRP148 4.6 32.7 1.0
C1 C:DMS207 4.7 47.7 0.6
O C:ASP145 4.8 33.1 0.6
O C:HOH339 4.9 18.3 0.5
SG C:CYS143 4.9 31.1 1.0
CE2 C:TRP148 5.0 37.4 1.0

Chlorine binding site 6 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 6 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:40.9
occ:1.00
 O C:DMS201 3.3 92.8 1.0
CB C:TYR114 3.4 35.6 1.0
N C:GLY112 3.5 35.2 1.0
O C:HOH382 3.5 28.0 0.5
S C:DMS201 3.7 110.2 1.0
N C:TYR114 3.8 39.3 1.0
N C:THR111 3.9 26.3 1.0
CA C:GLY112 3.9 41.5 1.0
CG C:TYR114 4.0 38.2 1.0
C2 C:DMS201 4.0 106.2 1.0
O C:HOH404 4.0 39.9 0.6
N C:SER110 4.0 24.4 1.0
CA C:SER110 4.1 23.2 1.0
N C:VAL113 4.2 46.3 1.0
CA C:TYR114 4.2 36.3 1.0
C C:GLY112 4.3 40.1 1.0
C C:SER110 4.3 26.1 1.0
C2 C:DMS205 4.4 122.7 1.0
CD2 C:TYR114 4.4 41.1 1.0
C C:THR111 4.6 34.4 1.0
CD1 C:TYR114 4.7 46.2 1.0
CG2 C:VAL113 4.8 54.6 1.0
C C:VAL113 4.9 45.0 1.0
S C:DMS205 4.9 123.5 1.0
CA C:THR111 4.9 29.5 1.0
CB C:ALA22 5.0 27.5 1.0

Chlorine binding site 7 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 7 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:46.4
occ:1.00
 O D:HOH415 2.5 33.3 0.6
N D:ARG144 3.4 37.6 0.6
N D:ASP145 3.5 43.0 1.0
CB D:CYS143 3.7 34.0 1.0
CE3 D:TRP148 3.8 44.5 1.0
CB D:ASP145 3.8 50.0 1.0
CB D:TRP148 3.9 40.8 1.0
CD2 D:TRP148 4.0 45.9 1.0
CG D:TRP148 4.0 45.6 1.0
CA D:CYS143 4.1 32.0 1.0
CA D:ARG144 4.2 41.8 0.6
CB D:ARG144 4.2 44.1 0.6
C D:CYS143 4.3 34.2 1.0
CA D:ASP145 4.3 46.5 1.0
C D:ARG144 4.4 43.7 0.6
CZ3 D:TRP148 4.6 44.2 1.0
SG D:CYS143 4.9 34.0 1.0
CE2 D:TRP148 4.9 46.6 1.0
O D:ASP145 5.0 37.7 1.0
CD1 D:TRP148 5.0 47.6 1.0

Chlorine binding site 8 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
Chlorine binding site 8 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:28.0
occ:1.00
 O D:HOH345 3.3 19.1 0.6
N D:GLY112 3.4 30.8 1.0
C2 D:DMS204 3.5 50.8 0.6
N D:TYR114 3.6 26.1 1.0
CB D:TYR114 3.7 23.0 1.0
C2 D:DMS201 3.8 142.7 0.6
CA D:GLY112 3.8 34.4 1.0
N D:THR111 3.8 26.2 1.0
N D:VAL113 3.8 29.1 1.0
N D:SER110 3.9 20.9 1.0
CA D:SER110 3.9 23.7 1.0
C D:GLY112 3.9 30.2 1.0
S D:DMS201 4.0 147.6 0.6
C D:SER110 4.1 28.9 1.0
CG D:TYR114 4.2 22.2 1.0
CA D:TYR114 4.2 23.8 1.0
O D:HOH356 4.3 27.6 0.6
C1 D:DMS204 4.5 51.2 0.6
C D:THR111 4.5 33.3 1.0
O D:DMS201 4.5 145.2 0.6
CD2 D:TYR114 4.6 21.6 1.0
C D:VAL113 4.6 26.1 1.0
CG2 D:VAL113 4.7 32.6 1.0
S D:DMS204 4.7 51.0 0.6
O D:GLY112 4.7 32.4 1.0
CA D:THR111 4.8 28.9 1.0
CD1 D:TYR114 4.8 24.0 1.0
CA D:VAL113 4.8 28.1 1.0
O D:SER110 4.9 26.6 1.0
C D:LEU109 4.9 25.1 1.0
C D:TYR114 5.0 26.8 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 02:35:26 2025

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