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Chlorine in PDB 7h98: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)

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 Z271099378 (CHIKV_MACB-X1402):
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 Z271099378 (CHIKV_MACB-X1402), PDB code: 7h98 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) 75.78 / 1.54
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.499, 87.499, 85.789, 90, 90, 120
R / Rfree (%) 18.9 / 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 Z271099378 (CHIKV_MACB-X1402) (pdb code 7h98). 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 Z271099378 (CHIKV_MACB-X1402), PDB code: 7h98:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.3
occ:1.00
 O A:HOH357 3.3 20.9 0.5
N A:GLY112 3.3 26.9 1.0
S A:DMS206 3.5 58.4 1.0
N A:TYR114 3.5 24.9 1.0
O A:DMS206 3.6 49.3 1.0
CB A:TYR114 3.7 23.8 1.0
CA A:GLY112 3.7 28.8 1.0
N A:VAL113 3.7 29.5 1.0
N A:THR111 3.9 22.4 1.0
CA A:SER110 3.9 19.9 1.0
C A:GLY112 3.9 28.3 1.0
N A:SER110 3.9 19.6 1.0
C1 A:DMS206 3.9 60.9 1.0
C A:SER110 4.1 22.1 1.0
CG A:TYR114 4.1 21.4 1.0
CA A:TYR114 4.2 23.8 1.0
O A:HOH418 4.2 40.1 0.7
C A:THR111 4.5 25.9 1.0
C A:VAL113 4.5 29.1 1.0
CD2 A:TYR114 4.6 21.2 1.0
O A:GLY112 4.6 26.5 1.0
CG2 A:VAL113 4.6 32.8 1.0
CA A:VAL113 4.7 29.0 1.0
CD1 A:TYR114 4.8 24.6 1.0
CA A:THR111 4.8 23.5 1.0
C1 A:DMS202 4.9 43.2 1.0
C A:TYR114 4.9 22.7 1.0
O A:SER110 4.9 24.6 1.0

Chlorine binding site 2 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:35.6
occ:0.65
 O A:HOH385 2.8 30.6 0.7
O A:HOH334 3.2 24.6 1.0
N A:ARG144 3.5 27.9 0.7
C2 A:DMS206 3.6 56.7 1.0
CA A:CYS143 3.7 25.2 1.0
CB A:CYS143 3.8 25.6 1.0
C A:CYS143 4.1 25.9 1.0
CB A:ARG144 4.1 32.4 0.7
C5 A:GVH211 4.2 21.9 0.7
CE3 A:TRP148 4.4 28.6 1.0
CA A:ARG144 4.5 29.9 0.7
C4 A:GVH211 4.6 21.6 0.7
O A:TYR142 4.7 20.5 1.0
O A:DMS203 4.7 65.2 1.0
CZ3 A:TRP148 4.7 27.1 1.0
OG1 A:THR111 4.7 21.8 1.0
N A:CYS143 4.9 22.6 1.0
O A:HOH471 5.0 37.9 0.7

Chlorine binding site 3 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:52.0
occ:1.00
 O B:HOH432 2.7 47.8 0.7
N A:ASP10 3.3 23.9 1.0
CB A:MET9 3.6 28.7 1.0
CA A:MET9 3.7 22.6 1.0
CB A:ASP10 3.9 25.4 1.0
C3 A:GVH212 3.9 43.8 0.7
C20 A:GVH212 4.0 43.6 0.7
OH B:TYR38 4.0 47.1 1.0
C A:MET9 4.1 23.9 1.0
CB B:PRO42 4.1 30.2 1.0
C4 A:GVH212 4.2 44.7 0.7
CA A:ASP10 4.2 23.9 1.0
C2 A:GVH212 4.3 45.3 0.7
C8 A:GVH212 4.4 41.1 0.7
O A:HOH325 4.6 25.0 0.7
N7 A:GVH212 4.6 43.3 0.7
CZ B:TYR38 4.7 38.6 1.0
C5 A:GVH212 4.8 43.0 0.7
CG B:PRO42 4.9 32.2 1.0
CG A:MET9 4.9 26.6 1.0
CE A:MET9 4.9 31.4 1.0
N1 A:GVH212 5.0 44.9 0.7
O B:HOH360 5.0 25.1 0.7

Chlorine binding site 4 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:22.2
occ:1.00
 O B:HOH364 3.0 21.4 0.7
N B:GLY112 3.3 22.5 1.0
N B:TYR114 3.5 21.5 1.0
O B:HOH390 3.5 60.2 0.7
CB B:TYR114 3.6 19.8 1.0
CA B:GLY112 3.7 22.6 1.0
N B:VAL113 3.7 24.1 1.0
O B:HOH380 3.7 33.8 0.7
C B:GLY112 3.8 24.4 1.0
N B:THR111 3.9 20.7 1.0
CA B:SER110 3.9 18.9 1.0
N B:SER110 4.0 20.4 1.0
C B:SER110 4.1 20.8 1.0
C1 B:DMS201 4.1 50.1 1.0
CA B:TYR114 4.1 22.2 1.0
CG B:TYR114 4.2 19.4 1.0
O B:HOH391 4.3 37.1 0.7
O B:HOH388 4.3 69.0 0.7
C B:THR111 4.4 23.7 1.0
C B:VAL113 4.5 24.8 1.0
O B:GLY112 4.5 25.1 1.0
CG2 B:VAL113 4.6 27.7 1.0
CD2 B:TYR114 4.6 19.6 1.0
CA B:VAL113 4.6 25.7 1.0
CD1 B:TYR114 4.8 19.8 1.0
CA B:THR111 4.8 22.4 1.0
C B:TYR114 4.9 21.6 1.0
O B:SER110 4.9 21.6 1.0

Chlorine binding site 5 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:54.7
occ:0.65
 CA B:CYS143 3.4 35.2 1.0
O B:HOH325 3.4 22.0 0.7
N B:ARG144 3.5 40.9 0.7
CB B:CYS143 3.5 37.2 1.0
O B:HOH424 3.7 37.5 0.7
CE3 B:TRP148 3.8 30.5 1.0
C B:CYS143 4.0 37.9 1.0
CZ3 B:TRP148 4.2 29.8 1.0
C5 B:GVH205 4.2 24.9 0.7
O B:DMS202 4.3 77.6 1.0
O B:TYR142 4.6 32.2 1.0
CB B:ARG144 4.6 47.0 0.7
CA B:ARG144 4.6 43.6 0.7
CD2 B:TRP148 4.6 34.9 1.0
N B:CYS143 4.7 32.0 1.0
OG1 B:THR111 4.7 22.7 1.0
C4 B:GVH205 4.9 24.1 0.7
N B:ASP145 4.9 44.3 1.0

Chlorine binding site 6 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.6
occ:1.00
 O C:HOH388 3.0 26.8 0.7
N C:GLY112 3.4 38.3 0.7
CB C:TYR114 3.4 36.6 1.0
S C:DMS201 3.7 117.3 1.0
N C:TYR114 3.8 40.6 1.0
C2 C:DMS201 3.8 111.2 1.0
CA C:GLY112 3.8 41.6 0.7
N C:THR111 3.8 28.2 1.0
N C:SER110 4.0 24.4 1.0
CG C:TYR114 4.1 38.0 1.0
CA C:SER110 4.1 24.2 1.0
O C:DMS201 4.1 106.8 1.0
C C:GLY112 4.1 42.6 0.7
N C:VAL113 4.2 44.6 0.7
CA C:TYR114 4.2 36.9 1.0
C2 C:DMS204 4.2 110.9 0.7
C C:SER110 4.2 26.2 1.0
S C:DMS204 4.4 113.8 0.7
CG2 C:VAL113 4.5 50.4 0.7
C C:THR111 4.5 38.3 1.0
CD2 C:TYR114 4.5 43.0 1.0
O C:DMS204 4.7 112.0 0.7
CD1 C:TYR114 4.8 42.7 1.0
CA C:THR111 4.8 32.9 1.0
O C:HOH417 4.8 55.0 0.7
C C:VAL113 4.9 42.9 0.7
O C:GLY112 4.9 43.2 0.7
CB C:ALA22 4.9 27.4 1.0
C C:TYR114 4.9 34.1 1.0

Chlorine binding site 7 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:51.1
occ:1.00
 O D:HOH326 3.4 24.8 0.7
CG D:ARG144 3.4 39.0 0.3
N D:ARG144 3.5 34.7 0.4
N D:ARG144 3.6 36.1 0.3
CA D:CYS143 3.7 33.7 1.0
C1 D:DMS201 3.7 70.8 1.0
NE D:ARG144 3.8 38.2 0.3
CB D:CYS143 3.9 36.6 1.0
C20 D:GVH208 4.1 25.4 0.7
C D:CYS143 4.1 34.8 1.0
CB D:ARG144 4.2 36.4 0.4
CD D:ARG144 4.2 39.1 0.3
CE3 D:TRP148 4.3 49.3 1.0
C8 D:GVH208 4.4 26.7 0.7
CA D:ARG144 4.5 36.7 0.4
CB D:ARG144 4.5 39.0 0.3
CA D:ARG144 4.6 38.6 0.3
CZ3 D:TRP148 4.6 48.5 1.0
O D:TYR142 4.7 29.0 1.0
O D:HOH415 4.8 39.4 0.7
CZ D:ARG144 4.8 37.3 0.3
N D:CYS143 4.9 31.7 1.0
NH2 D:ARG144 4.9 38.5 0.3
OG1 D:THR111 5.0 30.0 1.0

Chlorine binding site 8 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
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 Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:28.9
occ:1.00
 N D:GLY112 3.3 30.0 1.0
C2 D:DMS201 3.5 66.0 1.0
O D:HOH349 3.5 20.0 0.7
N D:TYR114 3.6 25.9 1.0
S D:DMS201 3.7 73.0 1.0
CB D:TYR114 3.7 23.1 1.0
CA D:GLY112 3.7 32.4 1.0
N D:VAL113 3.8 29.3 1.0
CA D:SER110 3.9 23.9 1.0
C2 D:DMS204 3.9 59.8 0.7
N D:THR111 3.9 26.9 1.0
C D:GLY112 3.9 30.5 1.0
N D:SER110 3.9 22.1 1.0
C D:SER110 4.1 29.1 1.0
CA D:TYR114 4.2 24.0 1.0
CG D:TYR114 4.2 21.1 1.0
O D:DMS201 4.2 75.9 1.0
C1 D:DMS204 4.3 61.2 0.7
C D:THR111 4.5 31.1 1.0
O D:HOH401 4.6 51.9 0.7
CG2 D:VAL113 4.6 33.4 1.0
C D:VAL113 4.6 28.8 1.0
O D:GLY112 4.6 32.3 1.0
CD2 D:TYR114 4.7 21.8 1.0
CA D:VAL113 4.7 29.0 1.0
CD1 D:TYR114 4.8 23.4 1.0
CA D:THR111 4.8 30.1 1.0
S D:DMS204 4.9 60.1 0.7
C D:TYR114 4.9 26.8 1.0
O D:SER110 5.0 26.2 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 02:45:17 2025

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