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Chlorine in PDB 7h96: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z440625162 (CHIKV_MACB-X1379)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z440625162 (CHIKV_MACB-X1379)

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 Z440625162 (CHIKV_MACB-X1379):
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 Z440625162 (CHIKV_MACB-X1379), PDB code: 7h96 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) 43.67 / 1.50
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.266, 87.266, 85.738, 90, 90, 120
R / Rfree (%) 19.4 / 22.7

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 Z440625162 (CHIKV_MACB-X1379) (pdb code 7h96). 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 Z440625162 (CHIKV_MACB-X1379), PDB code: 7h96:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.6
occ:1.00
 O A:HOH392 3.2 16.0 0.5
N A:GLY112 3.3 24.0 1.0
N A:TYR114 3.5 24.0 1.0
S A:DMS206 3.6 69.8 1.0
CB A:TYR114 3.7 21.2 1.0
CA A:GLY112 3.7 26.0 1.0
O A:DMS206 3.7 62.5 1.0
N A:VAL113 3.8 28.0 1.0
N A:THR111 3.8 20.8 1.0
CA A:SER110 3.9 19.1 1.0
C A:GLY112 3.9 24.5 1.0
N A:SER110 3.9 19.0 1.0
O A:HOH401 4.0 28.9 0.5
C A:SER110 4.1 19.2 1.0
C1 A:DMS206 4.1 72.6 1.0
CG A:TYR114 4.2 20.6 1.0
CA A:TYR114 4.2 22.8 1.0
C A:THR111 4.5 24.5 1.0
C A:VAL113 4.5 29.5 1.0
S A:DMS202 4.6 54.5 0.5
O A:GLY112 4.6 25.4 1.0
CG2 A:VAL113 4.7 33.1 1.0
CA A:VAL113 4.7 28.6 1.0
CD2 A:TYR114 4.7 20.1 1.0
CA A:THR111 4.8 21.9 1.0
CD1 A:TYR114 4.8 21.8 1.0
C1 A:DMS202 4.8 55.2 0.5
C A:TYR114 4.9 21.2 1.0
O A:SER110 5.0 21.7 1.0

Chlorine binding site 2 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:33.5
occ:1.00
 O A:HOH423 3.2 28.0 0.6
N A:ARG144 3.2 28.1 0.6
N A:ASP145 3.4 27.9 1.0
O A:DMS203 3.5 70.5 0.6
C1 A:DMS203 3.7 72.6 0.6
CB A:CYS143 3.8 24.2 1.0
CB A:ASP145 3.8 33.2 1.0
CE3 A:TRP148 3.9 26.8 1.0
CB A:ARG144 3.9 33.7 0.6
S A:DMS203 3.9 74.2 0.6
CA A:ARG144 3.9 29.8 0.6
CA A:CYS143 4.1 25.3 1.0
CB A:TRP148 4.1 24.6 1.0
CD2 A:TRP148 4.1 26.9 1.0
C A:CYS143 4.1 25.0 1.0
C A:ARG144 4.2 30.4 0.6
CG A:TRP148 4.2 27.7 1.0
CA A:ASP145 4.3 32.5 1.0
CZ3 A:TRP148 4.6 27.1 1.0
O A:ASP145 4.9 29.7 1.0
O A:HOH338 4.9 23.1 1.0
SG A:CYS143 4.9 24.9 1.0
CG A:ARG144 5.0 37.0 0.6

Chlorine binding site 3 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:48.2
occ:1.00
 N A:ASP10 3.3 22.8 1.0
CE A:LYS13 3.7 34.7 0.6
OH B:TYR38 3.7 51.3 1.0
CB A:ASP10 3.8 25.2 1.0
CB A:MET9 3.8 26.8 1.0
CA A:MET9 3.9 22.5 1.0
NZ A:LYS13 3.9 35.9 0.6
C4 A:DBJ212 3.9 59.4 0.6
C3 A:DBJ212 4.0 57.0 0.6
O B:HOH389 4.0 50.8 0.6
O A:HOH362 4.0 32.6 0.6
O5 A:DBJ212 4.1 61.7 0.6
C A:MET9 4.1 21.2 1.0
CA A:ASP10 4.2 22.8 1.0
C2 A:DBJ212 4.2 58.4 0.6
CB B:PRO42 4.4 23.2 0.6
C9 A:DBJ212 4.4 59.8 0.6
CZ B:TYR38 4.4 45.3 1.0
C12 A:DBJ212 4.5 56.4 0.6
C7 A:DBJ212 4.7 59.8 0.6
CE2 B:TYR38 4.9 39.0 1.0
C10 A:DBJ212 4.9 58.7 0.6
O1 A:DBJ212 4.9 57.0 0.6
C5 A:DBJ212 4.9 60.8 0.6
C11 A:DBJ212 4.9 56.4 0.6
O8 A:DBJ212 4.9 59.5 0.6

Chlorine binding site 4 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:49.0
occ:1.00
 N B:ARG144 2.9 47.4 1.0
O B:HOH372 3.2 32.1 0.6
N B:ASP145 3.5 46.8 1.0
CA B:ARG144 3.8 50.5 1.0
CB B:CYS143 3.8 37.8 1.0
C B:CYS143 3.8 41.5 1.0
CA B:CYS143 3.9 35.9 1.0
C1 B:DMS203 3.9 66.7 1.0
CE3 B:TRP148 4.0 32.3 1.0
O B:DMS203 4.0 64.9 1.0
CB B:ARG144 4.0 59.3 1.0
C B:ARG144 4.1 48.9 1.0
CB B:ASP145 4.2 48.8 1.0
CD2 B:TRP148 4.3 35.8 1.0
O5 B:DBJ206 4.4 41.3 0.6
C5 B:DBJ206 4.4 39.9 0.6
S B:DMS203 4.4 74.8 1.0
CA B:ASP145 4.5 51.6 1.0
CB B:TRP148 4.5 38.2 1.0
CG B:TRP148 4.6 40.8 1.0
CZ3 B:TRP148 4.6 30.8 1.0
O B:HOH309 4.7 23.3 0.6
CG B:ARG144 5.0 66.2 1.0

Chlorine binding site 5 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:21.2
occ:1.00
 N B:GLY112 3.3 21.9 1.0
O B:HOH356 3.3 17.2 0.5
N B:TYR114 3.5 22.4 1.0
CA B:GLY112 3.6 21.6 1.0
CB B:TYR114 3.7 18.6 1.0
S B:DMS201 3.7 73.5 1.0
N B:VAL113 3.7 23.5 1.0
C B:GLY112 3.8 21.8 1.0
N B:THR111 3.8 21.3 1.0
O B:DMS201 3.8 72.0 1.0
CA B:SER110 3.9 19.5 1.0
N B:SER110 4.0 19.8 1.0
C1 B:DMS202 4.0 48.8 1.0
C B:SER110 4.0 22.6 1.0
CA B:TYR114 4.1 21.5 1.0
O B:HOH379 4.2 24.0 0.5
CG B:TYR114 4.2 19.0 1.0
C B:THR111 4.4 23.9 1.0
C B:VAL113 4.5 26.1 1.0
O B:GLY112 4.5 23.4 1.0
CG2 B:VAL113 4.6 28.3 1.0
CA B:VAL113 4.7 25.5 1.0
O B:HOH370 4.7 25.6 0.5
CD2 B:TYR114 4.7 18.8 1.0
C1 B:DMS201 4.7 62.4 1.0
CA B:THR111 4.8 22.1 1.0
CD1 B:TYR114 4.8 18.6 1.0
O B:SER110 4.9 21.5 1.0
C B:TYR114 4.9 20.3 1.0

Chlorine binding site 6 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl207

b:50.9
occ:1.00
 O B:HOH399 2.8 30.2 0.6
CD B:LYS13 3.4 52.6 0.6
N C:VAL52 3.4 28.3 1.0
CA C:PRO51 3.6 30.3 1.0
O C:HOH322 3.7 42.0 0.6
CB C:PRO51 3.8 29.9 1.0
CE B:MET9 3.8 42.8 1.0
CB B:LYS13 4.0 50.4 0.6
CG2 C:VAL52 4.0 29.5 1.0
C C:PRO51 4.0 31.6 1.0
CG B:LYS13 4.1 50.9 0.6
CB C:PRO25 4.2 32.5 0.6
CB C:VAL52 4.4 27.4 1.0
CA C:VAL52 4.5 26.4 1.0
CG C:PRO25 4.5 32.9 0.6
CE B:LYS13 4.6 52.6 0.6
CB B:MET9 4.6 50.1 1.0
SD B:MET9 4.7 47.3 1.0
CG C:PRO51 4.8 31.9 1.0
N C:PRO51 4.8 27.6 1.0

Chlorine binding site 7 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:29.2
occ:1.00
 O C:HOH411 3.1 12.4 0.5
N C:GLY112 3.4 29.0 1.0
CB C:TYR114 3.5 28.3 1.0
N C:TYR114 3.6 30.4 1.0
CA C:GLY112 3.9 30.9 1.0
N C:VAL113 3.9 35.0 1.0
O C:HOH388 3.9 30.9 0.6
N C:THR111 3.9 24.5 1.0
N C:SER110 4.0 21.5 1.0
C C:GLY112 4.0 32.3 1.0
CA C:SER110 4.1 21.5 1.0
CG C:TYR114 4.1 30.1 1.0
CA C:TYR114 4.1 28.5 1.0
C C:SER110 4.3 22.9 1.0
C2 C:DMS203 4.4 77.3 0.5
CG2 C:VAL113 4.4 45.5 1.0
O C:DMS203 4.5 77.7 0.5
C C:THR111 4.5 29.2 1.0
C C:VAL113 4.6 36.3 1.0
CD2 C:TYR114 4.6 31.9 1.0
O C:GLY112 4.7 31.4 1.0
CD1 C:TYR114 4.7 33.4 1.0
CA C:VAL113 4.8 40.8 1.0
S C:DMS203 4.8 79.6 0.5
CA C:THR111 4.8 25.0 1.0
C C:TYR114 4.9 27.3 1.0

Chlorine binding site 8 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:44.7
occ:1.00
 N D:ARG144 3.2 38.0 0.6
N D:ASP145 3.5 45.2 0.6
CB D:CYS143 3.9 35.6 1.0
CE3 D:TRP148 3.9 42.8 1.0
CB D:ASP145 4.0 50.5 0.6
CA D:ARG144 4.0 41.3 0.6
CB D:ARG144 4.0 43.1 0.6
CD2 D:TRP148 4.1 43.8 1.0
CB D:TRP148 4.1 40.4 1.0
CA D:CYS143 4.1 33.6 1.0
C D:CYS143 4.2 37.7 1.0
CG D:TRP148 4.2 44.5 1.0
C D:ARG144 4.2 42.9 0.6
CA D:ASP145 4.4 47.8 0.6
CZ3 D:TRP148 4.6 44.5 1.0
O D:ASP145 5.0 44.4 0.6
O D:HOH321 5.0 20.9 0.6

Chlorine binding site 9 out of 9 in 7h96

Go back to Chlorine Binding Sites List in 7h96
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 Z440625162 (CHIKV_MACB-X1379)


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 Z440625162 (CHIKV_MACB-X1379) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:26.0
occ:1.00
 O D:HOH359 3.2 13.2 0.6
N D:GLY112 3.3 28.5 1.0
C2 D:DMS201 3.4 75.5 1.0
N D:TYR114 3.6 25.0 1.0
CB D:TYR114 3.7 22.1 1.0
O D:HOH366 3.7 34.0 0.6
CA D:GLY112 3.7 29.1 1.0
S D:DMS201 3.8 80.9 1.0
N D:VAL113 3.8 27.4 1.0
N D:SER110 3.8 22.3 1.0
CA D:SER110 3.8 22.2 1.0
N D:THR111 3.8 25.2 1.0
C D:GLY112 3.9 30.3 1.0
C D:SER110 4.0 25.3 1.0
C2 D:DMS204 4.1 48.5 0.6
CA D:TYR114 4.2 22.5 1.0
CG D:TYR114 4.2 20.2 1.0
C1 D:DMS204 4.3 48.3 0.6
O D:DMS201 4.4 84.5 1.0
C D:THR111 4.4 29.8 1.0
C D:VAL113 4.6 24.9 1.0
O D:GLY112 4.6 29.3 1.0
CG2 D:VAL113 4.6 33.8 1.0
CD2 D:TYR114 4.7 20.5 1.0
CA D:VAL113 4.8 27.2 1.0
CA D:THR111 4.8 28.0 1.0
CD1 D:TYR114 4.8 21.5 1.0
C D:TYR114 4.9 23.3 1.0
O D:SER110 4.9 23.7 1.0
C D:LEU109 4.9 21.8 1.0
S D:DMS204 5.0 48.8 0.6

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 22:56:59 2024

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