Chlorine in PDB 7h8n: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z255114686 (CHIKV_MACB-X1260)

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 Z255114686 (CHIKV_MACB-X1260):
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 Z255114686 (CHIKV_MACB-X1260), PDB code: 7h8n 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) 56.92 / 1.46
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.659, 87.659, 85.791, 90, 90, 120
R / Rfree (%) 19.1 / 22.5

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 Z255114686 (CHIKV_MACB-X1260) (pdb code 7h8n). 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 Z255114686 (CHIKV_MACB-X1260), PDB code: 7h8n:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.5
occ:1.00
 O A:HOH374 3.3 19.6 0.5
N A:GLY112 3.4 26.1 1.0
S A:DMS206 3.5 64.5 1.0
O A:DMS206 3.6 55.9 1.0
N A:TYR114 3.6 24.2 1.0
CA A:GLY112 3.7 26.2 1.0
CB A:TYR114 3.7 21.2 1.0
N A:VAL113 3.8 29.7 1.0
CA A:SER110 3.9 19.0 1.0
N A:THR111 3.9 22.0 1.0
N A:SER110 3.9 18.6 1.0
C A:GLY112 3.9 25.5 1.0
C A:SER110 4.1 22.6 1.0
C1 A:DMS206 4.2 69.3 1.0
CG A:TYR114 4.2 20.2 1.0
CA A:TYR114 4.2 22.9 1.0
C A:THR111 4.5 24.2 1.0
C A:VAL113 4.5 30.1 1.0
O A:HOH384 4.6 35.9 0.6
O A:HOH427 4.6 39.0 0.6
O A:GLY112 4.6 24.4 1.0
CD2 A:TYR114 4.6 19.3 1.0
CG2 A:VAL113 4.7 29.8 1.0
CA A:VAL113 4.7 29.4 1.0
CA A:THR111 4.8 22.0 1.0
CD1 A:TYR114 4.9 21.3 1.0
C A:TYR114 5.0 19.6 1.0
O A:SER110 5.0 23.9 1.0

Chlorine binding site 2 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:32.3
occ:1.00
 O A:HOH457 2.4 29.2 0.6
N A:ARG144 3.2 28.0 0.6
N A:ASP145 3.4 27.4 1.0
CB A:CYS143 3.8 24.9 1.0
CB A:ASP145 3.8 34.6 1.0
C1 A:DMS203 3.9 65.5 1.0
CE3 A:TRP148 3.9 29.0 1.0
CA A:ARG144 4.0 29.9 0.6
O A:DMS203 4.0 61.2 1.0
CA A:CYS143 4.1 24.4 1.0
CB A:ARG144 4.1 33.3 0.6
S A:DMS203 4.1 71.1 1.0
C A:CYS143 4.1 24.6 1.0
CD2 A:TRP148 4.1 26.6 1.0
CB A:TRP148 4.1 27.1 1.0
C A:ARG144 4.2 30.3 0.6
CG A:TRP148 4.2 29.5 1.0
CA A:ASP145 4.2 33.8 1.0
CZ3 A:TRP148 4.7 26.8 1.0
O A:HOH340 4.9 25.3 1.0
SG A:CYS143 4.9 24.7 1.0
O A:ASP145 4.9 29.9 1.0

Chlorine binding site 3 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:52.2
occ:1.00
 N B:ARG144 3.2 44.5 0.6
CE3 B:TRP148 3.5 34.6 1.0
N B:ASP145 3.5 48.4 1.0
O B:DMS202 3.6 67.3 0.6
C1 B:DMS202 3.7 64.2 0.6
CB B:CYS143 3.7 40.9 1.0
CD2 B:TRP148 3.8 37.5 1.0
CA B:CYS143 4.0 36.3 1.0
CB B:ARG144 4.0 51.6 0.6
CA B:ARG144 4.0 47.8 0.6
CB B:TRP148 4.0 42.4 1.0
CG B:TRP148 4.1 42.3 1.0
C B:CYS143 4.1 41.1 1.0
CB B:ASP145 4.1 49.7 1.0
S B:DMS202 4.2 67.1 0.6
CZ3 B:TRP148 4.3 33.8 1.0
C B:ARG144 4.3 48.3 0.6
CA B:ASP145 4.4 51.0 1.0
O B:HOH434 4.7 27.8 0.6
CE2 B:TRP148 4.8 38.8 1.0
O B:ASP145 4.9 48.8 1.0
SG B:CYS143 4.9 40.4 1.0

Chlorine binding site 4 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:21.8
occ:1.00
 O B:HOH454 3.2 26.2 0.6
N B:GLY112 3.3 23.1 0.6
O B:HOH520 3.4 35.0 0.6
N B:TYR114 3.5 22.8 0.6
CA B:GLY112 3.6 24.7 0.6
CB B:TYR114 3.6 20.5 0.6
N B:VAL113 3.8 25.1 1.0
C B:GLY112 3.8 24.9 0.6
CA B:SER110 3.8 20.0 0.6
N B:THR111 3.9 22.4 0.6
O B:HOH476 3.9 31.9 0.6
N B:SER110 3.9 20.1 0.6
O B:HOH417 3.9 81.5 0.6
C B:SER110 4.1 22.5 0.6
CA B:TYR114 4.1 22.1 0.6
CG B:TYR114 4.2 20.7 0.6
C1 B:DMS201 4.3 52.1 0.6
C B:THR111 4.4 24.1 0.6
O B:GLY112 4.5 24.6 0.6
C B:VAL113 4.5 26.4 1.0
CD2 B:TYR114 4.6 21.1 0.6
CA B:VAL113 4.7 26.9 1.0
CG2 B:VAL113 4.7 31.8 1.0
O B:HOH432 4.7 30.9 0.6
CD1 B:TYR114 4.8 20.6 0.6
CA B:THR111 4.8 23.1 0.6
C B:TYR114 4.9 21.6 0.6
O B:SER110 4.9 22.7 0.6

Chlorine binding site 5 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:46.9
occ:1.00
 O C:DMS207 3.3 51.3 0.6
N C:ASP145 3.3 36.3 0.6
N C:ARG144 3.3 37.1 0.6
CB C:CYS143 3.7 32.2 1.0
CB C:ASP145 3.8 37.6 0.6
CE3 C:TRP148 3.8 32.0 1.0
CD2 C:TRP148 4.1 33.6 1.0
CB C:TRP148 4.1 32.0 1.0
CA C:CYS143 4.1 32.8 1.0
CA C:ARG144 4.1 36.9 0.6
CA C:ASP145 4.2 36.7 0.6
C C:ARG144 4.2 36.4 0.6
CG C:TRP148 4.2 35.5 1.0
C C:CYS143 4.2 34.5 1.0
CB C:ARG144 4.2 41.6 0.6
S C:DMS207 4.3 51.0 0.6
CZ3 C:TRP148 4.6 32.7 1.0
C1 C:DMS207 4.7 47.7 0.6
O C:ASP145 4.8 33.1 0.6
O C:HOH339 4.9 18.3 0.5
SG C:CYS143 4.9 31.1 1.0
CE2 C:TRP148 5.0 37.4 1.0

Chlorine binding site 6 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:40.9
occ:1.00
 O C:DMS201 3.3 92.8 1.0
CB C:TYR114 3.4 35.6 1.0
N C:GLY112 3.5 35.2 1.0
O C:HOH382 3.5 28.0 0.5
S C:DMS201 3.7 110.2 1.0
N C:TYR114 3.8 39.3 1.0
N C:THR111 3.9 26.3 1.0
CA C:GLY112 3.9 41.5 1.0
CG C:TYR114 4.0 38.2 1.0
C2 C:DMS201 4.0 106.2 1.0
O C:HOH404 4.0 39.9 0.6
N C:SER110 4.0 24.4 1.0
CA C:SER110 4.1 23.2 1.0
N C:VAL113 4.2 46.3 1.0
CA C:TYR114 4.2 36.3 1.0
C C:GLY112 4.3 40.1 1.0
C C:SER110 4.3 26.1 1.0
C2 C:DMS205 4.4 122.7 1.0
CD2 C:TYR114 4.4 41.1 1.0
C C:THR111 4.6 34.4 1.0
CD1 C:TYR114 4.7 46.2 1.0
CG2 C:VAL113 4.8 54.6 1.0
C C:VAL113 4.9 45.0 1.0
S C:DMS205 4.9 123.5 1.0
CA C:THR111 4.9 29.5 1.0
CB C:ALA22 5.0 27.5 1.0

Chlorine binding site 7 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:46.4
occ:1.00
 O D:HOH415 2.5 33.3 0.6
N D:ARG144 3.4 37.6 0.6
N D:ASP145 3.5 43.0 1.0
CB D:CYS143 3.7 34.0 1.0
CE3 D:TRP148 3.8 44.5 1.0
CB D:ASP145 3.8 50.0 1.0
CB D:TRP148 3.9 40.8 1.0
CD2 D:TRP148 4.0 45.9 1.0
CG D:TRP148 4.0 45.6 1.0
CA D:CYS143 4.1 32.0 1.0
CA D:ARG144 4.2 41.8 0.6
CB D:ARG144 4.2 44.1 0.6
C D:CYS143 4.3 34.2 1.0
CA D:ASP145 4.3 46.5 1.0
C D:ARG144 4.4 43.7 0.6
CZ3 D:TRP148 4.6 44.2 1.0
SG D:CYS143 4.9 34.0 1.0
CE2 D:TRP148 4.9 46.6 1.0
O D:ASP145 5.0 37.7 1.0
CD1 D:TRP148 5.0 47.6 1.0

Chlorine binding site 8 out of 8 in 7h8n

Go back to Chlorine Binding Sites List in 7h8n
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 Z255114686 (CHIKV_MACB-X1260)


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 Z255114686 (CHIKV_MACB-X1260) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:28.0
occ:1.00
 O D:HOH345 3.3 19.1 0.6
N D:GLY112 3.4 30.8 1.0
C2 D:DMS204 3.5 50.8 0.6
N D:TYR114 3.6 26.1 1.0
CB D:TYR114 3.7 23.0 1.0
C2 D:DMS201 3.8 142.7 0.6
CA D:GLY112 3.8 34.4 1.0
N D:THR111 3.8 26.2 1.0
N D:VAL113 3.8 29.1 1.0
N D:SER110 3.9 20.9 1.0
CA D:SER110 3.9 23.7 1.0
C D:GLY112 3.9 30.2 1.0
S D:DMS201 4.0 147.6 0.6
C D:SER110 4.1 28.9 1.0
CG D:TYR114 4.2 22.2 1.0
CA D:TYR114 4.2 23.8 1.0
O D:HOH356 4.3 27.6 0.6
C1 D:DMS204 4.5 51.2 0.6
C D:THR111 4.5 33.3 1.0
O D:DMS201 4.5 145.2 0.6
CD2 D:TYR114 4.6 21.6 1.0
C D:VAL113 4.6 26.1 1.0
CG2 D:VAL113 4.7 32.6 1.0
S D:DMS204 4.7 51.0 0.6
O D:GLY112 4.7 32.4 1.0
CA D:THR111 4.8 28.9 1.0
CD1 D:TYR114 4.8 24.0 1.0
CA D:VAL113 4.8 28.1 1.0
O D:SER110 4.9 26.6 1.0
C D:LEU109 4.9 25.1 1.0
C D:TYR114 5.0 26.8 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 22:46:56 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy