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Chlorine in PDB 7h9f: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z415653738 (CHIKV_MACB-X1435)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z415653738 (CHIKV_MACB-X1435)

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 Z415653738 (CHIKV_MACB-X1435):
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 Z415653738 (CHIKV_MACB-X1435), PDB code: 7h9f 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) 76.09 / 1.61
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.858, 87.858, 85.814, 90, 90, 120
R / Rfree (%) 19.9 / 24.3

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 Z415653738 (CHIKV_MACB-X1435) (pdb code 7h9f). 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 Z415653738 (CHIKV_MACB-X1435), PDB code: 7h9f:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:27.3
occ:1.00
O A:HOH383 3.2 20.6 1.0
N A:GLY112 3.4 28.6 0.5
O A:DMS206 3.6 67.2 1.0
S A:DMS206 3.6 74.0 1.0
N A:TYR114 3.6 27.4 0.5
CA A:GLY112 3.7 29.7 0.5
CB A:TYR114 3.7 24.3 0.5
N A:VAL113 3.7 31.5 0.5
C A:GLY112 3.9 30.0 0.5
N A:THR111 4.0 25.1 1.0
N A:SER110 4.0 21.1 1.0
CA A:SER110 4.0 21.7 1.0
C1 A:DMS206 4.0 70.3 1.0
O A:HOH401 4.1 36.5 0.5
CG A:TYR114 4.2 23.5 0.5
C A:SER110 4.2 24.4 1.0
CA A:TYR114 4.2 25.7 0.5
CG2 A:VAL113 4.4 34.4 0.5
C A:THR111 4.5 28.1 1.0
S A:DMS202 4.6 58.3 0.5
C A:VAL113 4.6 31.1 0.5
CD2 A:TYR114 4.6 23.0 0.5
O A:GLY112 4.7 28.2 0.5
CA A:VAL113 4.7 32.1 0.5
C1 A:DMS202 4.7 57.6 0.5
CD1 A:TYR114 4.7 24.7 0.5
CA A:THR111 4.9 26.2 1.0
O A:HOH397 4.9 27.2 0.5
C A:TYR114 5.0 25.0 0.5

Chlorine binding site 2 out of 9 in 7h9f

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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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:33.5
occ:1.00
N A:ARG144 3.2 27.5 1.0
O A:HOH424 3.3 34.6 0.5
N A:ASP145 3.4 31.7 1.0
C1 A:DMS203 3.7 72.0 0.5
CB A:CYS143 3.8 27.6 1.0
CB A:ASP145 3.8 40.4 1.0
O A:DMS203 3.9 72.3 0.5
CE3 A:TRP148 3.9 32.9 1.0
CA A:CYS143 4.0 25.2 1.0
C A:CYS143 4.1 24.4 1.0
CA A:ARG144 4.1 32.8 1.0
CD2 A:TRP148 4.1 29.6 1.0
CB A:TRP148 4.1 28.2 1.0
S A:DMS203 4.2 74.6 0.5
CG A:TRP148 4.2 32.0 1.0
C A:ARG144 4.2 34.3 1.0
CA A:ASP145 4.3 38.9 1.0
CB A:ARG144 4.4 39.2 1.0
CZ3 A:TRP148 4.7 30.6 1.0
SG A:CYS143 4.9 27.0 1.0
O A:HOH337 4.9 26.6 1.0
O A:ASP145 5.0 29.6 1.0

Chlorine binding site 3 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:49.8
occ:1.00
N A:ASP10 3.3 23.5 0.5
CB A:MET9 3.7 27.8 0.5
CB A:ASP10 3.8 25.1 0.5
OH B:TYR38 3.9 53.4 1.0
CA A:MET9 3.9 25.8 0.5
C A:MET9 4.1 24.4 0.5
NH2 A:ARG144 4.1 47.6 1.0
CB B:PRO42 4.1 24.0 0.5
O A:HOH355 4.2 46.8 0.5
CA A:ASP10 4.2 23.7 0.5
CD A:LYS13 4.3 30.8 0.5
CZ B:TYR38 4.5 44.1 1.0
NZ A:LYS13 4.6 30.5 0.5
CZ A:ARG144 4.8 48.2 1.0
CG B:PRO42 4.8 23.7 0.5
CE2 B:TYR38 4.9 40.5 1.0
CE A:LYS13 4.9 32.0 0.5

Chlorine binding site 4 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:48.9
occ:1.00
N B:ARG144 3.0 49.6 1.0
O B:HOH393 3.4 82.6 0.5
N B:ASP145 3.4 56.3 0.5
O B:DMS203 3.4 72.3 1.0
CB B:CYS143 3.5 41.7 1.0
CA B:CYS143 3.8 39.5 1.0
C B:CYS143 3.9 43.5 1.0
CA B:ARG144 3.9 56.2 1.0
CE3 B:TRP148 3.9 39.4 0.5
C1 B:DMS203 4.0 59.1 1.0
CB B:ASP145 4.1 56.5 0.5
CB B:ARG144 4.1 62.6 1.0
S B:DMS203 4.2 70.0 1.0
C B:ARG144 4.2 56.0 1.0
CD2 B:TRP148 4.2 41.1 0.5
CB B:TRP148 4.3 44.3 0.5
CA B:ASP145 4.4 56.8 0.5
CG B:TRP148 4.4 44.1 0.5
CZ3 B:TRP148 4.6 38.8 0.5
CG B:ARG144 4.8 68.8 1.0
O B:ASP145 4.9 53.3 0.5
SG B:CYS143 5.0 43.7 1.0

Chlorine binding site 5 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:24.3
occ:1.00
O B:HOH345 3.3 23.5 1.0
N B:GLY112 3.3 24.7 1.0
N B:TYR114 3.5 25.2 1.0
CB B:TYR114 3.6 20.8 1.0
CA B:GLY112 3.7 27.4 1.0
O B:DMS201 3.7 73.7 1.0
S B:DMS201 3.8 79.1 1.0
N B:VAL113 3.8 28.0 1.0
C B:GLY112 3.9 25.5 1.0
N B:THR111 3.9 23.7 1.0
CA B:SER110 3.9 21.7 1.0
O B:HOH375 4.0 34.9 0.5
N B:SER110 4.0 20.6 1.0
C B:SER110 4.1 23.2 1.0
CA B:TYR114 4.1 24.7 1.0
CG B:TYR114 4.1 19.9 1.0
C1 B:DMS201 4.3 68.1 1.0
C B:THR111 4.4 26.8 1.0
C1 B:DMS202 4.5 52.8 1.0
C B:VAL113 4.5 28.7 1.0
O B:GLY112 4.5 25.6 1.0
CD2 B:TYR114 4.6 20.1 1.0
CG2 B:VAL113 4.7 33.4 1.0
CA B:VAL113 4.7 29.8 1.0
CD1 B:TYR114 4.8 20.3 1.0
CA B:THR111 4.8 24.8 1.0
O B:HOH362 4.8 32.5 0.4
C B:TYR114 4.9 23.3 1.0
O B:SER110 4.9 25.8 1.0

Chlorine binding site 6 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:46.3
occ:1.00
O C:HOH408 3.3 44.4 0.7
N C:ARG144 3.3 41.4 0.7
N C:ASP145 3.4 41.9 1.0
O C:DMS207 3.5 66.8 0.7
CB C:ASP145 3.7 40.2 1.0
CB C:CYS143 3.8 34.3 1.0
CB C:ARG144 4.0 45.8 0.7
CA C:ARG144 4.0 42.1 0.7
CE3 C:TRP148 4.0 34.3 1.0
C C:ARG144 4.1 42.3 0.7
CA C:CYS143 4.2 36.3 1.0
CB C:TRP148 4.2 37.0 1.0
CA C:ASP145 4.2 40.2 1.0
CD2 C:TRP148 4.2 35.9 1.0
C C:CYS143 4.2 38.9 1.0
CG C:TRP148 4.3 40.6 1.0
O C:HOH432 4.6 56.1 0.7
C2 C:DMS207 4.6 66.9 0.7
S C:DMS207 4.6 69.9 0.7
CZ3 C:TRP148 4.8 35.3 1.0
O C:ASP145 4.9 39.0 1.0
O C:HOH334 4.9 34.2 1.0

Chlorine binding site 7 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:42.7
occ:1.00
O C:HOH369 3.0 30.7 0.5
O C:DMS201 3.4 87.7 1.0
CB C:TYR114 3.5 36.9 1.0
N C:GLY112 3.6 36.8 1.0
N C:TYR114 3.7 44.7 1.0
CG C:TYR114 3.9 39.2 1.0
N C:THR111 4.0 29.4 1.0
S C:DMS201 4.0 96.2 1.0
N C:SER110 4.0 27.5 1.0
N C:VAL113 4.1 48.9 1.0
O C:HOH403 4.1 46.1 0.5
CA C:SER110 4.1 26.5 1.0
CA C:GLY112 4.1 44.1 1.0
CA C:TYR114 4.2 40.4 1.0
C C:SER110 4.3 27.1 1.0
C C:GLY112 4.3 44.2 1.0
CD2 C:TYR114 4.4 41.1 1.0
C2 C:DMS201 4.6 92.7 1.0
CG2 C:VAL113 4.6 58.2 1.0
CD1 C:TYR114 4.6 41.1 1.0
C C:THR111 4.7 35.8 1.0
C C:VAL113 4.7 50.4 1.0
CA C:VAL113 4.9 55.2 1.0
CA C:THR111 4.9 30.9 1.0
C C:TYR114 5.0 39.4 1.0
CB C:ALA22 5.0 30.2 1.0

Chlorine binding site 8 out of 9 in 7h9f

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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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:47.7
occ:1.00
O D:HOH417 2.6 46.8 1.0
N D:ARG144 3.4 37.0 0.2
N D:ARG144 3.5 39.6 0.2
N D:ASP145 3.6 44.6 1.0
CB D:CYS143 3.7 38.4 1.0
CE3 D:TRP148 3.7 43.3 1.0
CB D:ASP145 3.8 53.6 1.0
CB D:TRP148 3.8 40.0 1.0
CD2 D:TRP148 3.9 43.4 1.0
CG D:TRP148 4.0 44.2 1.0
CA D:CYS143 4.1 37.0 1.0
C D:ARG144 4.2 41.6 0.2
CA D:ARG144 4.2 38.9 0.2
C D:CYS143 4.3 37.0 1.0
O D:HOH406 4.3 53.5 1.0
CA D:ASP145 4.3 49.1 1.0
O D:HOH415 4.3 40.6 0.7
CA D:ARG144 4.4 43.2 0.2
C D:ARG144 4.4 44.7 0.2
CB D:ARG144 4.4 39.1 0.2
CZ3 D:TRP148 4.5 42.2 1.0
CB D:ARG144 4.6 46.4 0.2
CE2 D:TRP148 4.9 45.4 1.0
CD1 D:TRP148 4.9 48.2 1.0
SG D:CYS143 5.0 36.6 1.0
O D:ASP145 5.0 37.8 1.0

Chlorine binding site 9 out of 9 in 7h9f

Go back to Chlorine Binding Sites List in 7h9f
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 Z415653738 (CHIKV_MACB-X1435)


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 Z415653738 (CHIKV_MACB-X1435) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:31.3
occ:1.00
O D:HOH350 3.2 22.8 1.0
N D:GLY112 3.4 31.7 1.0
S D:DMS201 3.5 41.1 0.5
C2 D:DMS201 3.6 40.1 0.5
N D:TYR114 3.6 25.5 1.0
C2 D:DMS203 3.7 46.0 0.5
O D:DMS201 3.7 42.1 0.5
CB D:TYR114 3.7 25.3 1.0
CA D:GLY112 3.7 33.7 1.0
N D:SER110 3.8 23.3 1.0
CA D:SER110 3.8 25.1 1.0
N D:THR111 3.9 29.5 1.0
N D:VAL113 3.9 31.6 1.0
C D:GLY112 3.9 33.4 1.0
C D:SER110 4.1 27.8 1.0
O D:HOH375 4.2 37.5 0.6
CG D:TYR114 4.2 24.4 1.0
CA D:TYR114 4.2 24.8 1.0
C1 D:DMS203 4.4 46.2 0.5
O D:HOH319 4.5 37.8 0.7
C D:THR111 4.5 34.7 1.0
C D:VAL113 4.7 27.8 1.0
CD2 D:TYR114 4.7 24.3 1.0
S D:DMS203 4.7 46.7 0.5
O D:GLY112 4.8 34.1 1.0
CG2 D:VAL113 4.8 37.0 1.0
CA D:THR111 4.8 32.6 1.0
CD1 D:TYR114 4.8 26.2 1.0
CA D:VAL113 4.8 30.3 1.0
C D:LEU109 4.9 24.0 1.0
C D:TYR114 5.0 26.6 1.0
O D:SER110 5.0 27.8 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 02:47:58 2025

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