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Chlorine in PDB 7h7z: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)

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 Z1741970824 (CHIKV_MACB-X1108):
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 Z1741970824 (CHIKV_MACB-X1108), PDB code: 7h7z 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) 56.70 / 1.39
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.406, 87.406, 85.356, 90, 90, 120
R / Rfree (%) 17.7 / 20.4

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 Z1741970824 (CHIKV_MACB-X1108) (pdb code 7h7z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 Z1741970824 (CHIKV_MACB-X1108), PDB code: 7h7z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 1 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:13.2
occ:1.00
 O A:HOH394 3.2 16.1 1.0
N A:GLY112 3.4 19.8 1.0
N A:T5V208 3.5 17.4 0.6
N A:TYR114 3.6 17.2 1.0
CA A:GLY112 3.6 17.0 1.0
O A:DMS204 3.7 34.4 1.0
CB A:TYR114 3.7 16.5 1.0
N A:VAL113 3.7 19.9 1.0
S A:DMS204 3.7 47.7 1.0
C A:GLY112 3.8 17.9 1.0
C1 A:DMS204 3.9 45.3 1.0
CA A:SER110 4.0 14.2 1.0
N A:THR111 4.0 15.6 1.0
N A:SER110 4.0 14.2 1.0
CG A:TYR114 4.1 17.8 1.0
O A:HOH403 4.1 29.5 1.0
CA A:TYR114 4.2 16.4 1.0
C A:SER110 4.2 16.9 1.0
C1 A:T5V208 4.4 17.9 0.6
C A:T5V208 4.4 17.4 0.6
C A:THR111 4.5 17.6 1.0
CD2 A:TYR114 4.5 17.1 1.0
C A:VAL113 4.5 21.7 1.0
O A:GLY112 4.6 18.2 1.0
O A:HOH400 4.7 22.8 1.0
CA A:VAL113 4.7 21.0 1.0
CG2 A:VAL113 4.7 22.4 1.0
CD1 A:TYR114 4.7 16.2 1.0
CA A:THR111 4.9 17.0 1.0
C A:TYR114 5.0 16.1 1.0

Chlorine binding site 2 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 2 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:24.4
occ:1.00
 O A:HOH455 3.1 29.9 0.5
N A:ARG144 3.1 19.1 1.0
N A:ASP145 3.5 22.3 0.6
C1 A:DMS202 3.5 55.7 1.0
CB A:CYS143 3.7 17.5 1.0
CB A:ASP145 3.8 26.3 0.6
O A:DMS202 3.9 58.0 1.0
CE3 A:TRP148 3.9 19.6 1.0
CA A:CYS143 4.0 17.3 1.0
CA A:ARG144 4.0 22.2 1.0
C A:CYS143 4.1 16.3 1.0
S A:DMS202 4.1 63.7 1.0
CB A:TRP148 4.1 19.6 1.0
CD2 A:TRP148 4.1 20.0 1.0
CG A:TRP148 4.2 20.6 1.0
C A:ARG144 4.2 24.3 1.0
CB A:ARG144 4.3 28.0 1.0
CA A:ASP145 4.3 25.2 0.6
CZ3 A:TRP148 4.7 19.7 1.0
O A:HOH319 4.9 22.1 1.0
SG A:CYS143 4.9 18.8 1.0

Chlorine binding site 3 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 3 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:26.1
occ:1.00
 N B:ARG144 3.2 28.3 1.0
C1 B:DMS201 3.3 45.7 0.6
O B:HOH363 3.3 25.5 0.6
O B:HOH376 3.5 23.2 0.6
N B:ASP145 3.5 34.2 1.0
O B:DMS201 3.6 43.6 0.6
CB B:CYS143 3.7 25.2 1.0
CE3 B:TRP148 3.8 24.5 1.0
CB B:ASP145 3.9 38.5 1.0
CA B:CYS143 3.9 22.3 1.0
S B:DMS201 4.0 47.2 0.6
CD2 B:TRP148 4.0 24.2 1.0
C B:CYS143 4.1 23.2 1.0
CA B:ARG144 4.1 32.8 1.0
CB B:TRP148 4.2 27.0 1.0
CG B:TRP148 4.2 27.9 1.0
C B:ARG144 4.3 33.9 1.0
CA B:ASP145 4.3 38.1 1.0
CB B:ARG144 4.4 36.7 1.0
CZ3 B:TRP148 4.5 21.7 1.0
CE2 B:TRP148 4.9 27.1 1.0
CG B:ARG144 5.0 39.8 1.0
SG B:CYS143 5.0 27.5 1.0

Chlorine binding site 4 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 4 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:10.8
occ:1.00
 O B:HOH381 3.2 16.2 1.0
N B:GLY112 3.3 17.8 1.0
N B:T5V204 3.4 16.1 0.6
N B:TYR114 3.5 15.0 1.0
C1 B:T5V205 3.5 21.3 0.6
N B:T5V205 3.6 20.2 0.6
CA B:GLY112 3.6 18.2 1.0
CB B:TYR114 3.6 14.3 1.0
N B:VAL113 3.7 17.0 1.0
C B:T5V205 3.8 21.3 0.6
C B:GLY112 3.8 17.1 1.0
CA B:SER110 3.9 13.2 1.0
N B:THR111 4.0 15.6 1.0
N B:SER110 4.0 13.2 1.0
O B:HOH413 4.1 24.0 1.0
CG B:TYR114 4.1 13.8 1.0
C B:SER110 4.1 15.6 1.0
CA B:TYR114 4.2 14.9 1.0
C B:T5V204 4.4 15.8 0.6
C3 B:T5V204 4.4 15.9 0.6
O B:GLY112 4.4 17.1 1.0
C B:THR111 4.5 18.6 1.0
N1 B:T5V205 4.5 22.4 0.6
C B:VAL113 4.5 19.8 1.0
CD2 B:TYR114 4.5 16.2 1.0
O B:HOH367 4.7 21.2 1.0
CA B:VAL113 4.7 19.2 1.0
CD1 B:TYR114 4.7 13.6 1.0
C3 B:T5V205 4.8 22.1 0.6
CA B:THR111 4.9 16.2 1.0
CG2 B:VAL113 4.9 23.7 1.0
C B:TYR114 4.9 14.4 1.0
O B:SER110 4.9 16.7 1.0

Chlorine binding site 5 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 5 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:40.4
occ:1.00
 O C:HOH541 2.7 38.0 0.6
N C:ARG144 3.3 31.4 0.6
N C:ASP145 3.3 34.1 1.0
O C:DMS306 3.4 52.6 0.6
CB C:ASP145 3.8 36.2 1.0
CB C:CYS143 3.8 23.4 1.0
CE3 C:TRP148 4.0 28.5 1.0
CA C:ARG144 4.0 32.1 0.6
CB C:ARG144 4.0 34.3 0.6
O C:HOH442 4.1 39.1 0.6
C C:ARG144 4.1 33.6 0.6
O C:HOH417 4.1 34.1 0.6
CA C:CYS143 4.2 26.1 1.0
CA C:ASP145 4.2 33.0 1.0
CD2 C:TRP148 4.2 30.3 1.0
C C:CYS143 4.2 29.1 1.0
CB C:TRP148 4.2 27.5 1.0
CG C:TRP148 4.4 31.7 1.0
CZ3 C:TRP148 4.7 29.1 1.0
S C:DMS306 4.7 55.2 0.6
CG C:ARG144 4.7 38.0 0.6
O C:ASP145 4.9 29.9 1.0
SG C:CYS143 4.9 25.5 1.0
O C:HOH439 4.9 29.5 1.0

Chlorine binding site 6 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 6 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:28.8
occ:1.00
 O C:HOH447 3.2 23.7 1.0
N C:GLY112 3.3 29.4 1.0
CB C:TYR114 3.5 28.6 1.0
N C:T5V305 3.7 48.5 0.6
CA C:GLY112 3.7 34.9 1.0
N C:TYR114 3.8 29.4 1.0
N C:THR111 3.9 21.6 1.0
CG C:TYR114 3.9 31.9 1.0
N C:SER110 4.0 18.9 1.0
CA C:SER110 4.2 18.7 1.0
N C:VAL113 4.2 37.0 1.0
C C:GLY112 4.2 37.1 1.0
CA C:TYR114 4.3 29.2 1.0
C C:SER110 4.3 20.6 1.0
CD2 C:TYR114 4.3 34.8 1.0
C C:THR111 4.4 29.6 1.0
CD1 C:TYR114 4.5 35.3 1.0
O C:HOH509 4.6 32.1 0.6
C C:T5V305 4.6 49.8 0.6
C3 C:T5V305 4.7 51.7 0.6
O C:HOH557 4.7 34.2 0.6
CA C:THR111 4.8 25.1 1.0
C C:VAL113 4.8 33.3 1.0
CG2 C:VAL113 4.9 43.9 1.0
CB C:ALA22 4.9 24.0 1.0
O C:GLY112 5.0 36.6 1.0

Chlorine binding site 7 out of 7 in 7h7z

Go back to Chlorine Binding Sites List in 7h7z
Chlorine binding site 7 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741970824 (CHIKV_MACB-X1108)


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 Z1741970824 (CHIKV_MACB-X1108) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:16.0
occ:1.00
 O D:HOH377 3.2 17.5 1.0
N D:GLY112 3.3 21.8 1.0
N D:T5V205 3.5 21.2 0.6
N D:TYR114 3.6 19.3 1.0
CA D:GLY112 3.6 24.1 1.0
CB D:TYR114 3.6 16.7 1.0
C2 D:DMS201 3.7 31.5 0.6
N D:VAL113 3.7 22.8 1.0
C D:GLY112 3.8 22.4 1.0
O D:DMS201 3.8 38.8 0.6
S D:DMS201 3.8 34.7 0.6
CA D:SER110 3.9 16.9 1.0
N D:SER110 3.9 16.6 1.0
N D:THR111 3.9 19.1 1.0
O D:HOH407 4.1 30.7 0.6
C D:SER110 4.1 20.1 1.0
CG D:TYR114 4.1 15.2 1.0
CA D:TYR114 4.2 16.7 1.0
C D:THR111 4.5 23.6 1.0
C D:T5V205 4.5 20.4 0.6
C1 D:T5V205 4.5 19.1 0.6
CD2 D:TYR114 4.6 17.3 1.0
O D:GLY112 4.6 23.1 1.0
C D:VAL113 4.6 21.9 1.0
CA D:VAL113 4.7 22.3 1.0
CD1 D:TYR114 4.7 17.2 1.0
O D:HOH398 4.8 26.8 1.0
CG2 D:VAL113 4.8 27.2 1.0
CA D:THR111 4.8 20.8 1.0
O D:SER110 4.9 19.9 1.0
C D:TYR114 4.9 19.1 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 02:27:10 2025

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