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Chlorine in PDB 7h78: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z2033637875 (CHIKV_MACB-X0553)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z2033637875 (CHIKV_MACB-X0553)

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 Z2033637875 (CHIKV_MACB-X0553):
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 Z2033637875 (CHIKV_MACB-X0553), PDB code: 7h78 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) 75.57 / 1.45
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.256, 87.256, 85.631, 90, 90, 120
R / Rfree (%) 18.8 / 21.7

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 Z2033637875 (CHIKV_MACB-X0553) (pdb code 7h78). 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 Z2033637875 (CHIKV_MACB-X0553), PDB code: 7h78:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h78

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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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:23.5
occ:1.00
 O A:HOH414 3.2 34.2 0.7
N A:GLY112 3.3 23.4 1.0
O A:HOH359 3.4 17.3 0.7
N A:TYR114 3.5 22.9 1.0
CA A:GLY112 3.6 25.3 1.0
CB A:TYR114 3.7 21.4 1.0
N A:VAL113 3.7 25.2 1.0
C A:GLY112 3.8 23.8 1.0
N A:THR111 3.8 21.1 1.0
CA A:SER110 3.9 19.1 1.0
N A:SER110 3.9 18.3 1.0
C A:SER110 4.1 20.6 1.0
CG A:TYR114 4.1 20.9 1.0
CA A:TYR114 4.2 22.0 1.0
O A:HOH419 4.2 34.9 0.7
C A:THR111 4.4 25.2 1.0
C A:VAL113 4.5 28.3 1.0
O A:GLY112 4.6 25.4 1.0
CD2 A:TYR114 4.6 21.1 1.0
CG2 A:VAL113 4.6 33.5 1.0
CA A:VAL113 4.6 25.9 1.0
CD1 A:TYR114 4.7 22.2 1.0
CA A:THR111 4.8 22.2 1.0
O A:SER110 4.9 22.0 1.0
C A:TYR114 4.9 20.9 1.0
O A:HOH366 4.9 21.0 0.7
O A:HOH348 5.0 35.3 0.7

Chlorine binding site 2 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:46.7
occ:0.66
 N A:ARG144 3.3 29.2 0.7
N4 A:LRF209 3.7 53.6 0.7
N A:ASP145 3.7 32.6 0.7
C1 A:DMS210 3.9 75.8 0.7
CB A:CYS143 3.9 24.8 0.7
CE3 A:TRP148 4.0 26.7 1.0
CB A:ARG144 4.1 38.7 0.7
CA A:ARG144 4.1 33.1 0.7
CA A:CYS143 4.2 24.1 0.7
CB A:ASP145 4.2 35.0 0.7
S A:DMS210 4.2 76.8 0.7
C A:CYS143 4.2 25.4 0.7
O A:DMS210 4.3 71.3 0.7
CD2 A:TRP148 4.4 28.1 1.0
C A:ARG144 4.4 33.4 0.7
CA A:ASP145 4.6 34.5 0.7
CB A:TRP148 4.6 26.9 1.0
CG A:TRP148 4.6 28.2 1.0
CZ3 A:TRP148 4.6 25.1 1.0
O A:HOH369 4.7 39.4 0.7
O A:HOH332 4.7 26.7 1.0
C8 A:LRF209 4.8 52.8 0.7
N2 A:LRF209 4.9 50.7 0.7

Chlorine binding site 3 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:33.0
occ:1.00
 N A:ASP10 3.5 21.1 1.0
NZ A:LYS13 3.5 34.5 1.0
CB B:PRO42 3.6 35.5 0.7
CG B:PRO42 3.8 34.5 0.7
CB A:ASP10 3.9 23.9 1.0
CE A:LYS13 4.0 34.4 1.0
OH B:TYR38 4.0 40.1 1.0
CB A:MET9 4.0 22.4 1.0
CD A:LYS13 4.0 33.8 1.0
CA A:MET9 4.0 21.6 1.0
C A:MET9 4.2 20.3 1.0
CA A:ASP10 4.3 21.5 1.0
CZ B:TYR38 4.4 36.7 1.0
CE2 B:TYR38 4.4 34.4 1.0

Chlorine binding site 4 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:19.9
occ:1.00
 N B:GLY112 3.3 20.4 1.0
O B:DMS201 3.3 40.9 0.6
O B:HOH366 3.4 16.9 0.6
N B:TYR114 3.5 21.5 1.0
CB B:TYR114 3.6 18.1 1.0
CA B:GLY112 3.6 22.5 1.0
N B:VAL113 3.7 22.2 1.0
C B:GLY112 3.8 21.7 1.0
N B:THR111 3.8 20.5 1.0
CA B:SER110 3.9 18.7 1.0
C1 B:DMS202 3.9 53.4 1.0
S B:DMS201 4.0 41.8 0.6
N B:SER110 4.0 17.5 1.0
O B:HOH387 4.0 30.6 0.6
C B:SER110 4.0 22.8 1.0
CA B:TYR114 4.1 21.3 1.0
CG B:TYR114 4.2 18.7 1.0
C2 B:DMS201 4.2 42.9 0.6
C B:THR111 4.4 22.1 1.0
C B:VAL113 4.5 25.4 1.0
O B:GLY112 4.5 22.9 1.0
CA B:VAL113 4.6 24.3 1.0
CG2 B:VAL113 4.7 28.5 1.0
CD2 B:TYR114 4.7 18.9 1.0
O B:HOH360 4.7 26.5 0.6
CD1 B:TYR114 4.8 19.0 1.0
CA B:THR111 4.8 20.4 1.0
C B:TYR114 4.9 20.4 1.0
O B:SER110 4.9 21.4 1.0
S B:DMS202 4.9 51.0 1.0

Chlorine binding site 5 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:44.8
occ:1.00
 N C:ARG144 3.4 33.4 0.7
N C:ASP145 3.5 37.2 0.7
CB C:CYS143 3.7 26.2 1.0
CE3 C:TRP148 3.9 29.5 1.0
CB C:ASP145 3.9 36.5 0.7
C1 C:DMS207 4.0 58.9 0.7
CD2 C:TRP148 4.1 29.4 1.0
CB C:TRP148 4.1 28.9 1.0
CA C:CYS143 4.1 26.5 1.0
CA C:ARG144 4.2 36.7 0.7
C C:CYS143 4.2 30.4 1.0
CG C:TRP148 4.2 30.5 1.0
CB C:ARG144 4.3 41.1 0.7
C C:ARG144 4.3 38.1 0.7
CA C:ASP145 4.3 37.4 0.7
O C:DMS207 4.3 56.5 0.7
S C:DMS207 4.4 58.7 0.7
CZ3 C:TRP148 4.6 29.3 1.0
O C:ASP145 4.9 34.2 0.7
O C:HOH336 4.9 28.8 0.7
SG C:CYS143 4.9 27.4 1.0

Chlorine binding site 6 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:40.7
occ:1.00
 O B:HOH398 2.9 38.8 0.6
N C:VAL52 3.4 27.1 1.0
CA C:PRO51 3.6 28.4 1.0
CD B:LYS13 3.8 42.8 1.0
CB C:PRO51 3.8 28.7 1.0
CG2 C:VAL52 4.0 27.6 1.0
C C:PRO51 4.0 30.0 1.0
CB B:MET9 4.0 45.5 1.0
CB C:PRO25 4.2 31.9 0.6
CE B:MET9 4.2 41.4 1.0
CB C:VAL52 4.4 26.0 1.0
SD B:MET9 4.4 47.8 1.0
CA C:VAL52 4.5 27.3 1.0
O C:HOH347 4.6 44.4 0.7
CE B:LYS13 4.6 44.1 1.0
N C:PRO51 4.8 25.9 1.0
CG B:MET9 4.8 44.9 1.0
CG C:PRO51 4.9 31.2 1.0
CG C:PRO25 4.9 31.6 0.6
CB B:LYS13 5.0 38.2 1.0
CG B:LYS13 5.0 42.5 1.0

Chlorine binding site 7 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:27.7
occ:1.00
 O C:HOH368 3.1 23.5 0.6
N C:GLY112 3.4 27.5 1.0
N C:TYR114 3.6 27.0 1.0
CB C:TYR114 3.6 25.1 1.0
O C:DMS201 3.6 62.0 1.0
S C:DMS201 3.7 82.7 1.0
N C:VAL113 3.8 33.5 1.0
C2 C:DMS201 3.8 76.1 1.0
CA C:GLY112 3.9 28.1 1.0
N C:THR111 3.9 22.2 1.0
O C:HOH374 3.9 34.5 0.7
N C:SER110 4.0 20.2 1.0
CA C:SER110 4.0 20.2 1.0
C C:GLY112 4.0 28.1 1.0
CG C:TYR114 4.2 26.1 1.0
CA C:TYR114 4.2 24.9 1.0
C C:SER110 4.2 22.4 1.0
C2 C:DMS206 4.2 84.7 1.0
CG2 C:VAL113 4.4 43.3 1.0
C C:THR111 4.6 28.4 1.0
C C:VAL113 4.6 34.0 1.0
CD2 C:TYR114 4.6 27.5 1.0
O C:DMS206 4.7 85.4 1.0
CA C:VAL113 4.7 36.7 1.0
S C:DMS206 4.8 86.4 1.0
O C:GLY112 4.8 28.4 1.0
CD1 C:TYR114 4.8 29.8 1.0
CA C:THR111 4.9 23.6 1.0
C C:TYR114 4.9 23.5 1.0
CB C:ALA22 4.9 23.3 1.0

Chlorine binding site 8 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:44.8
occ:1.00
 O D:HOH421 2.4 37.5 0.7
N D:ARG144 3.3 37.4 0.7
N D:ASP145 3.4 42.8 1.0
CB D:CYS143 3.6 32.8 1.0
CB D:ASP145 3.8 46.2 1.0
CE3 D:TRP148 3.9 43.1 1.0
CA D:CYS143 4.0 32.9 1.0
C D:CYS143 4.1 36.2 1.0
CD2 D:TRP148 4.1 44.6 1.0
CB D:TRP148 4.1 39.9 1.0
CA D:ARG144 4.2 40.9 0.7
CA D:ASP145 4.2 46.5 1.0
C D:ARG144 4.3 43.2 0.7
CG D:TRP148 4.3 44.9 1.0
CB D:ARG144 4.5 44.3 0.7
CZ3 D:TRP148 4.6 46.0 1.0
SG D:CYS143 4.9 34.4 1.0
O D:HOH311 5.0 21.4 0.7
O D:ASP145 5.0 37.2 1.0

Chlorine binding site 9 out of 9 in 7h78

Go back to Chlorine Binding Sites List in 7h78
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 Z2033637875 (CHIKV_MACB-X0553)


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 Z2033637875 (CHIKV_MACB-X0553) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:24.5
occ:1.00
 O D:HOH351 3.2 16.0 0.7
N D:GLY112 3.3 29.2 1.0
C2 D:DMS201 3.5 104.6 0.7
N D:TYR114 3.5 24.9 1.0
CA D:GLY112 3.7 27.4 1.0
S D:DMS201 3.7 107.0 0.7
CB D:TYR114 3.7 22.6 1.0
N D:VAL113 3.8 26.1 1.0
CA D:SER110 3.8 21.5 1.0
N D:THR111 3.8 25.1 1.0
C D:GLY112 3.8 29.0 1.0
N D:SER110 3.9 20.6 1.0
O D:DMS201 4.0 110.8 0.7
C D:SER110 4.0 24.5 1.0
CA D:TYR114 4.2 22.6 1.0
CG D:TYR114 4.2 21.1 1.0
C2 D:DMS204 4.3 56.6 1.0
O D:HOH393 4.4 29.2 0.7
C D:THR111 4.4 27.6 1.0
C1 D:DMS204 4.5 54.9 1.0
C D:VAL113 4.5 24.5 1.0
O D:GLY112 4.6 27.9 1.0
CG2 D:VAL113 4.7 34.0 1.0
CD2 D:TYR114 4.7 20.6 1.0
CA D:VAL113 4.7 29.6 1.0
CA D:THR111 4.7 26.6 1.0
CD1 D:TYR114 4.8 22.5 1.0
O D:SER110 4.9 23.7 1.0
C D:TYR114 4.9 23.4 1.0
C D:LEU109 5.0 20.7 1.0
O D:HOH344 5.0 29.9 0.7

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 02:17:28 2025

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