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Chlorine in PDB 7h9e: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z234895085 (CHIKV_MACB-X1431)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z234895085 (CHIKV_MACB-X1431)

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 Z234895085 (CHIKV_MACB-X1431):
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 Z234895085 (CHIKV_MACB-X1431), PDB code: 7h9e 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) 43.87 / 1.49
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.666, 87.666, 85.793, 90, 90, 120
R / Rfree (%) 18.5 / 21.6

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 Z234895085 (CHIKV_MACB-X1431) (pdb code 7h9e). 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 Z234895085 (CHIKV_MACB-X1431), PDB code: 7h9e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h9e

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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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.2
occ:1.00
 O A:HOH381 3.2 20.2 1.0
N A:GLY112 3.3 24.0 1.0
N A:TYR114 3.6 23.4 1.0
S A:DMS206 3.6 66.3 1.0
CA A:GLY112 3.7 25.8 1.0
CB A:TYR114 3.7 20.4 1.0
O A:DMS206 3.7 51.2 1.0
N A:VAL113 3.8 26.2 0.5
C A:GLY112 3.9 24.7 1.0
C1 A:DMS202 3.9 44.5 0.5
CA A:SER110 3.9 18.5 1.0
N A:THR111 3.9 21.2 1.0
N A:SER110 3.9 18.4 1.0
O A:HOH404 4.0 36.0 1.0
C1 A:DMS206 4.1 68.5 1.0
C A:SER110 4.1 20.4 1.0
CA A:TYR114 4.2 21.9 1.0
CG A:TYR114 4.2 20.2 1.0
CG2 A:VAL113 4.3 27.4 0.5
C A:THR111 4.5 24.1 1.0
C A:VAL113 4.6 25.4 0.5
O A:GLY112 4.6 24.0 1.0
CD2 A:TYR114 4.6 20.4 1.0
CA A:VAL113 4.7 26.2 0.5
S A:DMS202 4.7 44.3 0.5
CD1 A:TYR114 4.8 21.2 1.0
CA A:THR111 4.8 21.5 1.0
C2 A:DMS202 4.8 46.2 0.5
O A:HOH383 4.9 27.8 1.0
C A:TYR114 4.9 20.1 1.0
O A:SER110 5.0 22.0 1.0

Chlorine binding site 2 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:30.1
occ:1.00
 O A:HOH436 3.1 38.1 1.0
N A:ARG144 3.2 26.7 0.5
N A:ASP145 3.5 26.1 0.5
S A:DMS203 3.6 49.1 0.5
O A:DMS203 3.7 44.5 0.5
CB A:CYS143 3.7 25.1 1.0
C1 A:DMS203 3.7 47.3 0.5
CB A:ASP145 3.9 27.3 0.5
CE3 A:TRP148 4.0 27.3 1.0
CA A:CYS143 4.0 23.6 1.0
C A:CYS143 4.1 24.0 1.0
CB A:TRP148 4.1 26.1 1.0
CA A:ARG144 4.1 29.3 0.5
CD2 A:TRP148 4.1 25.4 1.0
CG A:TRP148 4.2 28.7 1.0
C A:ARG144 4.3 28.4 0.5
CA A:ASP145 4.3 27.2 0.5
CB A:ARG144 4.4 33.5 0.5
CZ3 A:TRP148 4.7 25.1 1.0
SG A:CYS143 4.9 24.8 1.0
O A:HOH329 4.9 24.5 1.0
O A:ASP145 5.0 22.8 0.5

Chlorine binding site 3 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:54.7
occ:1.00
 NZ A:LYS13 3.1 37.2 0.6
N A:ASP10 3.2 22.7 1.0
CE A:LYS13 3.3 38.1 0.6
CB A:MET9 3.4 28.9 1.0
CA A:MET9 3.7 23.3 1.0
CB A:ASP10 3.8 25.0 1.0
OH B:TYR38 4.0 46.7 1.0
C A:MET9 4.0 21.9 1.0
CB B:PRO42 4.1 27.4 1.0
CA A:ASP10 4.2 22.3 1.0
O A:HOH369 4.5 35.9 0.5
NH2 A:ARG144 4.5 43.0 0.5
O A:HOH320 4.5 29.1 0.6
CE A:MET9 4.7 33.5 1.0
CG A:MET9 4.7 26.4 1.0
CZ B:TYR38 4.7 38.0 1.0
CG B:PRO42 4.8 27.8 1.0
CD A:LYS13 4.8 34.8 0.6

Chlorine binding site 4 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:20.8
occ:1.00
 O B:HOH356 3.2 22.6 1.0
N B:GLY112 3.3 23.2 1.0
N B:TYR114 3.5 21.9 1.0
CA B:GLY112 3.6 24.8 1.0
CB B:TYR114 3.6 18.1 1.0
C1 B:4FS205 3.7 47.5 0.6
N B:4FS205 3.7 45.9 0.6
N B:VAL113 3.8 24.1 1.0
C B:GLY112 3.8 23.9 1.0
CA B:SER110 3.8 18.4 1.0
C B:4FS205 3.8 49.1 0.6
N B:THR111 3.8 21.4 1.0
N B:SER110 3.9 18.8 1.0
C B:SER110 4.0 21.8 1.0
CA B:TYR114 4.1 21.3 1.0
O B:HOH339 4.2 31.8 1.0
CG B:TYR114 4.2 17.4 1.0
C B:THR111 4.4 25.4 1.0
N1 B:4FS205 4.5 49.5 0.6
O B:GLY112 4.5 25.4 1.0
C B:VAL113 4.5 27.5 1.0
CD2 B:TYR114 4.7 19.4 1.0
CA B:VAL113 4.7 26.5 1.0
C1 B:DMS201 4.7 45.4 1.0
C8 B:4FS205 4.7 50.9 0.6
CD1 B:TYR114 4.8 18.9 1.0
O B:HOH364 4.8 28.9 1.0
CG2 B:VAL113 4.8 30.4 1.0
CA B:THR111 4.8 21.7 1.0
O B:SER110 4.9 22.4 1.0
C B:TYR114 4.9 20.3 1.0

Chlorine binding site 5 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:43.0
occ:1.00
 O C:HOH416 2.9 50.2 1.0
N C:ARG144 3.4 35.8 0.5
N C:ASP145 3.4 35.4 1.0
C1 C:DMS206 3.6 86.6 1.0
CB C:CYS143 3.7 31.0 1.0
CB C:ASP145 3.7 37.9 1.0
CE3 C:TRP148 3.9 33.1 1.0
S C:DMS206 3.9 85.6 1.0
O C:DMS206 4.0 82.4 1.0
CA C:CYS143 4.1 31.7 1.0
CD2 C:TRP148 4.1 33.9 1.0
CB C:TRP148 4.1 31.2 1.0
CA C:ARG144 4.2 35.9 0.5
CA C:ASP145 4.2 36.3 1.0
C C:CYS143 4.2 33.8 1.0
CG C:TRP148 4.3 35.9 1.0
C C:ARG144 4.3 37.1 0.5
CB C:ARG144 4.3 38.3 0.5
CZ3 C:TRP148 4.6 34.0 1.0
O C:ASP145 4.8 32.2 1.0
O C:HOH321 4.9 30.0 1.0
SG C:CYS143 4.9 30.8 1.0

Chlorine binding site 6 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:37.1
occ:1.00
 O C:HOH365 3.1 26.6 1.0
CB C:TYR114 3.4 34.8 1.0
N C:GLY112 3.4 33.6 1.0
O C:DMS201 3.5 98.8 1.0
N C:TYR114 3.8 38.2 1.0
CA C:GLY112 3.9 39.7 1.0
O C:HOH413 3.9 54.3 1.0
N C:THR111 3.9 25.5 1.0
CG C:TYR114 4.0 35.4 1.0
N C:SER110 4.0 24.5 1.0
S C:DMS201 4.0 107.0 1.0
CA C:SER110 4.1 23.1 1.0
N C:VAL113 4.2 43.3 1.0
CA C:TYR114 4.2 34.8 1.0
C C:GLY112 4.2 39.3 1.0
C C:SER110 4.3 25.0 1.0
CD2 C:TYR114 4.4 37.9 1.0
C2 C:DMS205 4.5 106.8 1.0
C C:THR111 4.6 33.8 1.0
CD1 C:TYR114 4.7 40.9 1.0
C2 C:DMS201 4.8 98.9 1.0
C C:VAL113 4.8 43.3 1.0
S C:DMS205 4.9 106.6 1.0
CA C:THR111 4.9 28.4 1.0
O C:DMS205 4.9 100.8 1.0
CG2 C:VAL113 4.9 51.5 1.0

Chlorine binding site 7 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:43.8
occ:1.00
 N D:ARG144 3.4 36.6 0.4
N D:ARG144 3.4 36.6 0.4
N D:ASP145 3.6 40.3 1.0
CB D:CYS143 3.7 34.3 1.0
CB D:ASP145 3.8 49.3 1.0
CE3 D:TRP148 3.9 41.5 1.0
CB D:TRP148 4.0 39.3 1.0
CD2 D:TRP148 4.0 42.6 1.0
CA D:CYS143 4.1 31.4 1.0
CG D:TRP148 4.1 43.6 1.0
O D:HOH420 4.1 47.7 0.8
CA D:ARG144 4.2 40.3 0.4
CB D:ARG144 4.2 42.7 0.4
CA D:ARG144 4.2 40.4 0.4
C D:CYS143 4.2 34.3 1.0
CB D:ARG144 4.3 43.0 0.4
C D:ARG144 4.4 42.0 0.4
CA D:ASP145 4.4 45.0 1.0
C D:ARG144 4.4 41.5 0.4
CZ3 D:TRP148 4.7 40.4 1.0
C5 D:4FS207 4.8 29.3 0.4
CE2 D:TRP148 4.9 47.2 1.0
SG D:CYS143 5.0 33.9 1.0
CD1 D:TRP148 5.0 46.2 1.0
C1 D:4FS207 5.0 131.3 0.4
O D:HOH315 5.0 30.1 1.0

Chlorine binding site 8 out of 8 in 7h9e

Go back to Chlorine Binding Sites List in 7h9e
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 Z234895085 (CHIKV_MACB-X1431)


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 Z234895085 (CHIKV_MACB-X1431) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:26.6
occ:1.00
 O D:HOH367 3.3 21.2 1.0
N D:GLY112 3.3 29.1 1.0
N D:TYR114 3.6 24.4 1.0
CB D:TYR114 3.7 22.6 1.0
CA D:GLY112 3.7 32.0 1.0
O D:HOH374 3.7 53.7 0.8
N D:VAL113 3.8 28.7 1.0
N D:THR111 3.8 25.1 1.0
N D:SER110 3.8 21.2 1.0
CA D:SER110 3.8 23.3 1.0
C D:GLY112 3.9 30.2 1.0
C2 D:DMS203 4.0 52.2 0.8
C D:SER110 4.0 27.7 1.0
O D:HOH384 4.1 35.3 1.0
CG D:TYR114 4.2 21.3 1.0
CA D:TYR114 4.2 22.2 1.0
C D:THR111 4.4 30.3 1.0
O D:HOH410 4.4 50.7 0.8
C1 D:DMS203 4.6 52.8 0.8
C D:VAL113 4.6 24.1 1.0
CD2 D:TYR114 4.6 20.6 1.0
O D:GLY112 4.7 30.5 1.0
CG2 D:VAL113 4.7 31.3 1.0
CA D:THR111 4.7 27.2 1.0
CA D:VAL113 4.8 27.0 1.0
CD1 D:TYR114 4.8 23.3 1.0
C D:TYR114 4.9 25.6 1.0
C D:LEU109 4.9 22.8 1.0
O D:SER110 4.9 24.9 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 23:01:05 2024

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