Chlorine in PDB 7h71: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1416571195 (CHIKV_MACB-X0441)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1416571195 (CHIKV_MACB-X0441)

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 Z1416571195 (CHIKV_MACB-X0441):
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 Z1416571195 (CHIKV_MACB-X0441), PDB code: 7h71 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) 75.58 / 1.32
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.273, 87.273, 85.686, 90, 90, 120
R / Rfree (%) 17.9 / 20.2

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 Z1416571195 (CHIKV_MACB-X0441) (pdb code 7h71). 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 Z1416571195 (CHIKV_MACB-X0441), PDB code: 7h71:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:19.9
occ:1.00
 O A:HOH381 3.3 17.8 1.0
N A:GLY112 3.3 19.9 1.0
N A:TYR114 3.5 19.7 1.0
N A:VAL113 3.7 23.0 1.0
CA A:GLY112 3.7 20.5 1.0
CB A:TYR114 3.7 17.8 1.0
C A:GLY112 3.8 20.0 1.0
N A:THR111 3.9 17.2 1.0
CA A:SER110 3.9 16.1 1.0
N A:SER110 3.9 15.3 1.0
O A:HOH420 4.1 30.8 1.0
C A:SER110 4.1 16.3 1.0
CG A:TYR114 4.2 18.0 1.0
CA A:TYR114 4.2 18.3 1.0
C A:THR111 4.5 19.9 1.0
C A:VAL113 4.5 24.4 1.0
O A:GLY112 4.6 21.6 1.0
CG2 A:VAL113 4.6 28.8 1.0
CA A:VAL113 4.6 22.8 1.0
CD2 A:TYR114 4.6 18.0 1.0
CD1 A:TYR114 4.8 18.7 1.0
CA A:THR111 4.8 18.1 1.0
C A:TYR114 4.9 17.5 1.0
O A:SER110 5.0 19.1 1.0
O A:HOH380 5.0 25.3 1.0

Chlorine binding site 2 out of 9 in 7h71

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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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.7
occ:1.00
 N A:ARG144 3.2 19.7 1.0
O A:HOH405 3.3 26.6 0.5
N A:ASP145 3.4 21.6 0.5
C1 A:DMS203 3.7 50.0 1.0
O A:DMS203 3.7 45.7 1.0
CB A:CYS143 3.7 17.9 1.0
CB A:ASP145 3.9 23.2 0.5
CA A:ARG144 4.0 19.6 1.0
CA A:CYS143 4.0 17.1 1.0
CE3 A:TRP148 4.0 20.0 1.0
C A:CYS143 4.1 16.1 1.0
S A:DMS203 4.2 63.5 1.0
C A:ARG144 4.2 22.5 1.0
CD2 A:TRP148 4.2 21.3 1.0
CB A:TRP148 4.3 21.4 1.0
CB A:ARG144 4.3 22.1 1.0
CA A:ASP145 4.3 23.0 0.5
CG A:TRP148 4.3 22.8 1.0
CZ3 A:TRP148 4.8 21.2 1.0
O A:HOH326 4.9 23.6 1.0
SG A:CYS143 4.9 20.5 1.0

Chlorine binding site 3 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:25.1
occ:1.00
 NZ A:LYS13 3.4 25.7 1.0
N A:ASP10 3.4 17.1 1.0
CB B:PRO42 3.7 24.4 1.0
CG B:PRO42 3.8 24.3 1.0
C1 A:DMS210 3.8 32.0 1.0
CE A:LYS13 3.8 25.1 1.0
CB A:ASP10 3.9 17.9 1.0
CB A:MET9 3.9 19.1 1.0
CD A:LYS13 3.9 25.7 1.0
CA A:MET9 4.0 17.4 1.0
OH B:TYR38 4.2 34.8 1.0
C A:MET9 4.2 16.9 1.0
O A:HOH303 4.2 41.2 1.0
NH2 A:ARG144 4.3 33.9 1.0
CA A:ASP10 4.3 17.0 1.0
CE2 B:TYR38 4.4 29.8 1.0
O A:DMS210 4.4 34.7 1.0
CZ B:TYR38 4.5 32.8 1.0
CZ A:ARG144 4.8 32.1 1.0
S A:DMS210 4.9 37.2 1.0

Chlorine binding site 4 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:27.6
occ:1.00
 N B:ARG144 3.2 28.7 1.0
O B:HOH376 3.3 32.2 0.5
N B:ASP145 3.5 30.7 0.5
CB B:CYS143 3.8 26.4 1.0
C1 B:DMS203 3.8 57.0 1.0
O B:DMS203 3.8 52.1 1.0
CB B:ASP145 4.0 33.0 0.5
CE3 B:TRP148 4.0 26.1 1.0
CA B:CYS143 4.0 25.0 1.0
CA B:ARG144 4.1 30.3 1.0
C B:CYS143 4.1 28.4 1.0
CB B:ARG144 4.2 31.5 1.0
CD2 B:TRP148 4.2 26.3 1.0
C B:ARG144 4.3 32.8 1.0
CB B:TRP148 4.3 28.7 1.0
S B:DMS203 4.4 61.8 1.0
CA B:ASP145 4.4 33.2 0.5
CG B:TRP148 4.4 29.6 1.0
C2 B:DMS201 4.6 73.2 0.5
CZ3 B:TRP148 4.7 25.8 1.0
CG B:ARG144 4.9 35.6 1.0
O B:HOH309 4.9 25.8 1.0
SG B:CYS143 5.0 30.7 1.0

Chlorine binding site 5 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:17.6
occ:1.00
 O B:HOH363 3.2 18.6 1.0
N B:GLY112 3.3 18.6 1.0
N B:TYR114 3.5 18.2 1.0
CA B:GLY112 3.7 19.8 1.0
CB B:TYR114 3.7 16.9 1.0
N B:VAL113 3.7 20.7 1.0
C B:GLY112 3.8 19.5 1.0
N B:THR111 3.9 18.1 1.0
CA B:SER110 3.9 15.5 1.0
S B:DMS201 4.0 74.0 0.5
N B:SER110 4.0 15.5 1.0
C B:SER110 4.1 18.6 1.0
O B:HOH401 4.1 33.7 1.0
CG B:TYR114 4.2 16.1 1.0
CA B:TYR114 4.2 18.2 1.0
O B:DMS201 4.4 70.9 0.5
C B:THR111 4.4 18.4 1.0
C1 B:DMS201 4.5 72.4 0.5
C B:VAL113 4.5 22.9 1.0
O B:GLY112 4.5 20.4 1.0
CA B:VAL113 4.6 21.2 1.0
CD2 B:TYR114 4.7 16.1 1.0
CG2 B:VAL113 4.7 22.5 1.0
C1 B:DMS202 4.7 37.9 0.5
CD1 B:TYR114 4.8 16.4 1.0
CA B:THR111 4.8 18.5 1.0
O B:HOH346 4.9 32.1 1.0
C B:TYR114 4.9 17.6 1.0
O B:SER110 4.9 18.9 1.0

Chlorine binding site 6 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:39.4
occ:1.00
 N C:ARG144 3.2 27.6 1.0
N C:ASP145 3.5 28.4 0.5
CB C:CYS143 3.6 22.6 1.0
CE3 C:TRP148 4.0 23.8 1.0
CA C:CYS143 4.0 21.7 1.0
CB C:ASP145 4.0 29.2 0.5
CA C:ARG144 4.0 29.4 1.0
CB C:TRP148 4.1 23.8 1.0
C C:CYS143 4.1 23.9 1.0
CD2 C:TRP148 4.1 23.4 1.0
CB C:ARG144 4.1 38.1 1.0
O C:HOH442 4.1 50.7 1.0
CG C:TRP148 4.2 26.6 1.0
C C:ARG144 4.3 30.3 1.0
CA C:ASP145 4.4 29.4 0.5
CZ3 C:TRP148 4.8 23.4 1.0
O C:HOH340 4.8 23.8 1.0
CG C:ARG144 4.8 48.9 1.0
SG C:CYS143 4.8 23.5 1.0
CE2 C:TRP148 5.0 26.0 1.0

Chlorine binding site 7 out of 9 in 7h71

Go back to Chlorine Binding Sites List in 7h71
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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:34.6
occ:1.00
 O B:HOH409 3.2 45.9 0.5
N C:VAL52 3.4 21.5 1.0
CA C:PRO51 3.6 23.9 1.0
CB C:PRO51 3.8 23.1 1.0
CG2 C:VAL52 3.9 24.6 1.0
CB B:MET9 4.0 40.6 1.0
C C:PRO51 4.0 25.2 1.0
O C:HOH321 4.1 41.6 1.0
CD B:LYS13 4.2 33.7 0.5
CB C:PRO25 4.2 24.5 0.5
CB C:VAL52 4.3 21.6 1.0
SD B:MET9 4.3 46.2 1.0
CA C:VAL52 4.4 22.3 1.0
CE B:MET9 4.5 40.9 1.0
CG C:PRO25 4.5 23.9 0.5
CG B:MET9 4.7 40.1 1.0
CG C:PRO51 4.8 25.6 1.0
N C:PRO51 4.8 22.6 1.0

Chlorine binding site 8 out of 9 in 7h71

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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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:21.8
occ:1.00
 O C:HOH380 3.3 20.2 1.0
N C:GLY112 3.3 21.6 1.0
N C:TYR114 3.5 22.6 1.0
C2 C:DMS201 3.5 43.5 0.5
O C:DMS201 3.5 35.4 0.5
S C:DMS201 3.5 44.6 0.5
CB C:TYR114 3.6 20.6 1.0
CA C:GLY112 3.7 23.6 1.0
N C:VAL113 3.7 26.3 0.5
O C:HOH383 3.8 38.5 0.5
CG2 C:VAL113 3.9 30.6 0.5
C C:GLY112 3.9 24.3 1.0
N C:THR111 3.9 18.2 1.0
N C:SER110 4.1 16.9 1.0
CA C:SER110 4.1 16.3 1.0
CA C:TYR114 4.2 21.7 1.0
CG C:TYR114 4.2 21.2 1.0
C C:SER110 4.2 17.3 1.0
C2 C:DMS206 4.3 38.4 0.5
O C:DMS206 4.3 38.0 0.5
C C:THR111 4.5 21.2 1.0
C C:VAL113 4.5 27.4 0.5
CA C:VAL113 4.6 28.2 0.5
O C:GLY112 4.7 22.9 1.0
CD2 C:TYR114 4.7 23.6 1.0
S C:DMS206 4.8 39.4 0.5
CA C:THR111 4.8 18.5 1.0
CD1 C:TYR114 4.8 22.4 1.0
CB C:VAL113 4.9 29.7 0.5
C C:TYR114 4.9 18.9 1.0

Chlorine binding site 9 out of 9 in 7h71

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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 Z1416571195 (CHIKV_MACB-X0441)


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 Z1416571195 (CHIKV_MACB-X0441) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:21.1
occ:1.00
 O D:HOH356 3.2 19.8 1.0
N D:GLY112 3.3 21.2 1.0
N D:TYR114 3.5 19.5 1.0
S D:DMS201 3.6 41.5 1.0
CB D:TYR114 3.7 17.1 1.0
CA D:GLY112 3.7 23.7 1.0
C2 D:DMS201 3.7 35.9 1.0
N D:VAL113 3.8 21.9 1.0
N D:THR111 3.8 20.1 1.0
C D:GLY112 3.9 25.0 1.0
N D:SER110 3.9 17.2 1.0
CA D:SER110 3.9 17.6 1.0
O D:HOH378 3.9 29.1 0.7
O D:DMS201 4.0 35.9 1.0
C2 D:DMS204 4.0 39.5 0.7
C D:SER110 4.0 19.4 1.0
CA D:TYR114 4.2 17.9 1.0
CG D:TYR114 4.2 16.7 1.0
C1 D:DMS204 4.4 40.3 0.7
C D:THR111 4.4 22.4 1.0
C D:VAL113 4.5 20.3 1.0
O D:GLY112 4.6 23.2 1.0
CG2 D:VAL113 4.7 29.1 1.0
CA D:THR111 4.7 19.3 1.0
CA D:VAL113 4.7 24.2 1.0
CD2 D:TYR114 4.7 16.5 1.0
CD1 D:TYR114 4.8 16.9 1.0
S D:DMS204 4.9 40.5 0.7
O D:SER110 4.9 19.9 1.0
C D:TYR114 4.9 19.6 1.0
C D:LEU109 5.0 16.2 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: Mon Jul 29 22:20:59 2024

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