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Chlorine in PDB 7h7s: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z335807570 (CHIKV_MACB-X0935)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z335807570 (CHIKV_MACB-X0935)

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 Z335807570 (CHIKV_MACB-X0935):
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 Z335807570 (CHIKV_MACB-X0935), PDB code: 7h7s 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) 56.61 / 1.37
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.316, 87.316, 85.172, 90, 90, 120
R / Rfree (%) 18 / 20.9

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 Z335807570 (CHIKV_MACB-X0935) (pdb code 7h7s). 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 Z335807570 (CHIKV_MACB-X0935), PDB code: 7h7s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:19.8
occ:1.00
 O A:HOH393 3.2 16.2 0.7
O A:DMS206 3.3 44.5 0.7
N A:GLY112 3.3 21.5 1.0
N A:TYR114 3.6 19.7 1.0
CB A:TYR114 3.7 19.0 1.0
CA A:GLY112 3.7 21.7 1.0
N A:VAL113 3.7 23.0 1.0
C A:GLY112 3.8 20.2 1.0
N A:THR111 3.9 17.9 1.0
S A:DMS206 3.9 40.7 0.7
CA A:SER110 3.9 16.4 1.0
N A:SER110 3.9 15.9 1.0
C A:SER110 4.1 17.6 1.0
O A:HOH405 4.1 32.6 0.7
CA A:TYR114 4.2 19.2 1.0
CG A:TYR114 4.2 18.5 1.0
S A:DMS202 4.4 45.4 0.7
C A:THR111 4.4 21.9 1.0
C A:VAL113 4.5 25.5 1.0
O A:GLY112 4.6 22.7 1.0
CG2 A:VAL113 4.6 29.9 1.0
CA A:VAL113 4.7 26.2 1.0
CD2 A:TYR114 4.7 17.9 1.0
CA A:THR111 4.7 17.6 1.0
CD1 A:TYR114 4.8 19.8 1.0
O A:HOH341 4.8 25.5 0.7
C A:TYR114 4.9 18.4 1.0
C1 A:DMS202 4.9 45.2 0.7
O A:SER110 5.0 18.0 1.0

Chlorine binding site 2 out of 8 in 7h7s

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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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:21.0
occ:1.00
 N A:ARG144 3.2 18.2 1.0
O A:HOH404 3.3 19.3 0.7
N A:ASP145 3.4 19.4 1.0
CB A:CYS143 3.7 17.4 1.0
CB A:ASP145 3.8 23.2 1.0
C1 A:DMS203 3.8 49.4 1.0
CE3 A:TRP148 3.9 21.1 1.0
CA A:CYS143 4.0 16.1 1.0
O A:DMS203 4.0 44.3 1.0
CA A:ARG144 4.0 18.9 1.0
C A:CYS143 4.1 17.0 1.0
CD2 A:TRP148 4.2 20.0 1.0
C A:ARG144 4.2 22.9 1.0
CB A:TRP148 4.2 19.1 1.0
CA A:ASP145 4.2 23.3 1.0
CG A:TRP148 4.3 21.4 1.0
CB A:ARG144 4.3 21.2 1.0
S A:DMS203 4.3 61.1 1.0
CZ3 A:TRP148 4.7 20.8 1.0
O A:HOH323 4.8 24.4 1.0
SG A:CYS143 4.9 19.3 1.0

Chlorine binding site 3 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:26.1
occ:1.00
 NZ A:LYS13 3.2 25.1 1.0
N A:ASP10 3.4 17.6 1.0
C1 A:DMS212 3.7 30.6 1.0
CB B:PRO42 3.7 22.5 1.0
CG B:PRO42 3.7 22.4 1.0
CE A:LYS13 3.8 26.9 1.0
CB A:ASP10 3.8 18.3 1.0
CD A:LYS13 3.9 25.2 1.0
CB A:MET9 3.9 17.6 1.0
CA A:MET9 4.0 18.1 1.0
NH2 A:ARG144 4.1 35.9 1.0
OH B:TYR38 4.1 32.3 1.0
C A:MET9 4.2 17.3 1.0
CA A:ASP10 4.3 17.5 1.0
CE2 B:TYR38 4.4 27.0 1.0
O A:DMS212 4.4 40.8 1.0
CZ B:TYR38 4.4 30.2 1.0
O A:HOH301 4.5 38.2 0.7
CZ A:ARG144 4.7 31.9 1.0
S A:DMS212 4.9 39.9 1.0

Chlorine binding site 4 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:24.4
occ:1.00
 N B:ARG144 3.2 25.6 1.0
O B:HOH423 3.3 26.8 0.7
N B:ASP145 3.5 27.5 1.0
CB B:CYS143 3.7 21.9 1.0
C1 B:DMS203 3.8 51.5 0.7
CB B:ASP145 3.8 30.7 1.0
O B:DMS203 3.9 51.0 0.7
CE3 B:TRP148 3.9 23.4 1.0
CA B:CYS143 4.0 22.0 1.0
C B:CYS143 4.0 23.7 1.0
CA B:ARG144 4.1 27.7 1.0
CB B:TRP148 4.2 24.3 1.0
CD2 B:TRP148 4.2 23.5 1.0
C B:ARG144 4.2 29.0 1.0
CA B:ASP145 4.3 29.7 1.0
CG B:TRP148 4.3 26.0 1.0
CB B:ARG144 4.3 27.6 1.0
S B:DMS203 4.4 53.6 0.7
CZ3 B:TRP148 4.7 24.3 1.0
O B:HOH450 4.8 24.4 0.7
CG B:ARG144 4.9 30.7 1.0
SG B:CYS143 5.0 25.6 1.0
O B:HOH312 5.0 25.2 0.7
C2 B:DMS201 5.0 91.0 0.7

Chlorine binding site 5 out of 8 in 7h7s

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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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:17.8
occ:1.00
 O B:HOH371 3.2 18.4 0.7
N B:GLY112 3.3 19.3 1.0
N B:TYR114 3.5 17.8 1.0
CB B:TYR114 3.6 16.5 1.0
CA B:GLY112 3.7 20.7 1.0
S B:DMS201 3.7 94.0 0.7
C1 B:DMS202 3.7 56.6 0.7
N B:VAL113 3.8 21.0 0.7
N B:THR111 3.8 18.3 1.0
C B:GLY112 3.9 18.9 1.0
CA B:SER110 3.9 16.4 1.0
N B:SER110 3.9 16.8 1.0
O B:HOH425 4.0 27.5 0.7
C B:SER110 4.1 17.5 1.0
CA B:TYR114 4.1 18.7 1.0
CG B:TYR114 4.2 16.2 1.0
O B:DMS201 4.2 89.7 0.7
CG2 B:VAL113 4.4 23.2 0.7
C B:THR111 4.4 20.6 1.0
C B:VAL113 4.5 21.4 0.7
O B:GLY112 4.6 21.4 1.0
C1 B:DMS201 4.6 89.8 0.7
CA B:VAL113 4.7 21.9 0.7
CD2 B:TYR114 4.7 15.2 1.0
CD1 B:TYR114 4.7 15.7 1.0
CA B:THR111 4.8 18.6 1.0
O B:HOH407 4.9 26.4 0.7
C B:TYR114 4.9 18.2 1.0
O B:SER110 4.9 19.0 1.0

Chlorine binding site 6 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:45.6
occ:1.00
 O C:HOH550 2.7 35.5 0.7
N C:ARG144 3.2 32.1 0.7
N C:ASP145 3.4 32.9 1.0
O C:DMS306 3.5 54.1 0.7
CB C:CYS143 3.6 23.6 1.0
CB C:ASP145 3.7 37.3 1.0
C1 C:DMS306 3.9 58.6 0.7
CE3 C:TRP148 3.9 28.7 1.0
CA C:ARG144 4.0 34.8 0.7
CA C:CYS143 4.0 25.1 1.0
CB C:TRP148 4.1 28.9 1.0
C C:CYS143 4.1 27.8 1.0
CD2 C:TRP148 4.1 28.8 1.0
C C:ARG144 4.2 34.8 0.7
CB C:ARG144 4.2 40.5 0.7
CA C:ASP145 4.2 33.9 1.0
CG C:TRP148 4.2 29.7 1.0
S C:DMS306 4.3 62.6 0.7
O C:HOH417 4.5 31.4 0.7
O C:HOH575 4.5 49.2 0.7
CZ3 C:TRP148 4.7 30.2 1.0
SG C:CYS143 4.9 26.4 1.0
O C:ASP145 4.9 28.9 1.0
O C:HOH447 4.9 28.2 1.0
O C:HOH549 4.9 51.0 0.7

Chlorine binding site 7 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:42.6
occ:1.00
 O B:HOH421 3.4 25.2 0.7
N C:VAL52 3.5 27.8 1.0
CA C:PRO51 3.5 30.6 1.0
CB C:PRO51 3.6 31.2 1.0
O C:HOH431 3.7 50.0 0.7
O C:HOH462 3.8 32.6 0.7
CD B:LYS13 4.0 42.5 1.0
O B:HOH420 4.0 33.3 0.7
C C:PRO51 4.0 30.7 1.0
CB C:PRO25 4.1 31.3 1.0
CG2 C:VAL52 4.1 28.7 1.0
CE B:MET9 4.1 32.1 1.0
CB B:MET9 4.2 32.3 1.0
CB C:VAL52 4.4 24.7 1.0
CG C:PRO25 4.6 30.7 1.0
CA C:VAL52 4.6 25.6 1.0
SD B:MET9 4.6 38.1 1.0
CG C:PRO51 4.6 34.1 1.0
CE B:LYS13 4.7 45.9 1.0
N C:PRO51 4.8 27.0 1.0

Chlorine binding site 8 out of 8 in 7h7s

Go back to Chlorine Binding Sites List in 7h7s
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 Z335807570 (CHIKV_MACB-X0935)


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 Z335807570 (CHIKV_MACB-X0935) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:25.3
occ:1.00
 O D:HOH371 3.2 21.0 0.7
N D:GLY112 3.4 28.6 1.0
C2 D:DMS201 3.4 83.5 1.0
S D:DMS201 3.6 93.5 1.0
N D:TYR114 3.7 22.1 1.0
CB D:TYR114 3.7 19.9 1.0
N D:THR111 3.8 23.8 1.0
CA D:GLY112 3.8 28.2 1.0
N D:SER110 3.8 20.2 1.0
CA D:SER110 3.9 20.4 1.0
O D:DMS201 3.9 101.9 1.0
C2 D:DMS203 3.9 46.4 0.7
N D:VAL113 4.0 26.9 1.0
C D:SER110 4.0 24.1 1.0
C D:GLY112 4.0 28.8 1.0
O D:HOH394 4.1 29.5 0.7
CG D:TYR114 4.2 19.3 1.0
CA D:TYR114 4.3 20.3 1.0
C D:THR111 4.5 31.8 1.0
C1 D:DMS203 4.6 46.1 0.7
C D:VAL113 4.7 23.8 1.0
CD2 D:TYR114 4.7 20.1 1.0
CA D:THR111 4.7 26.6 1.0
CG2 D:VAL113 4.7 32.3 1.0
CD1 D:TYR114 4.8 18.6 1.0
O D:GLY112 4.8 30.7 1.0
CA D:VAL113 4.9 27.6 1.0
C D:LEU109 4.9 18.5 1.0
O D:SER110 4.9 23.5 1.0
S D:DMS203 4.9 47.5 0.7
C D:TYR114 5.0 23.7 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 02:23:51 2025

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