Atomistry » Chlorine » PDB 7gug-7h7g » 7h72
Atomistry »
  Chlorine »
    PDB 7gug-7h7g »
      7h72 »

Chlorine in PDB 7h72: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1562205518 (CHIKV_MACB-X0477)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1562205518 (CHIKV_MACB-X0477)

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 Z1562205518 (CHIKV_MACB-X0477):
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 Z1562205518 (CHIKV_MACB-X0477), PDB code: 7h72 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) 75.62 / 1.36
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.322, 87.322, 85.71, 90, 90, 120
R / Rfree (%) 17.8 / 20.6

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 Z1562205518 (CHIKV_MACB-X0477) (pdb code 7h72). 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 Z1562205518 (CHIKV_MACB-X0477), PDB code: 7h72:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:19.7
occ:0.58
 O A:HOH438 3.0 36.1 0.6
O A:HOH312 3.0 45.7 0.6
N A:ARG144 3.3 19.4 1.0
N A:ASP145 3.5 22.2 0.6
CB A:CYS143 3.6 18.7 1.0
O A:HOH442 3.8 32.9 0.6
CB A:ASP145 3.8 24.2 0.6
CE3 A:TRP148 3.8 20.9 1.0
CB A:TRP148 3.9 22.0 1.0
CD2 A:TRP148 4.0 21.6 1.0
CG A:TRP148 4.0 22.8 1.0
CA A:CYS143 4.0 17.8 1.0
C A:CYS143 4.1 16.4 1.0
CA A:ARG144 4.2 20.2 1.0
CA A:ASP145 4.2 23.9 0.6
C A:ARG144 4.3 23.6 1.0
CB A:ARG144 4.6 23.7 1.0
CZ3 A:TRP148 4.6 20.9 1.0
SG A:CYS143 4.7 20.9 1.0
O A:ASP145 4.8 22.6 0.6
O A:HOH330 4.9 23.0 1.0
O A:HOH464 4.9 37.4 0.6
CE2 A:TRP148 4.9 23.2 1.0
CD1 A:TRP148 5.0 26.9 1.0

Chlorine binding site 2 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:26.6
occ:1.00
 NZ A:LYS13 3.4 28.1 1.0
N A:ASP10 3.4 17.6 1.0
CB B:PRO42 3.7 25.6 1.0
C1 A:DMS209 3.7 34.8 1.0
CG B:PRO42 3.8 25.9 1.0
CB A:ASP10 3.8 20.2 1.0
CE A:LYS13 3.9 29.0 1.0
CD A:LYS13 3.9 27.8 1.0
CB A:MET9 3.9 19.5 1.0
CA A:MET9 4.0 17.9 1.0
O A:HOH328 4.0 33.4 0.6
OH B:TYR38 4.2 36.2 1.0
C A:MET9 4.2 16.8 1.0
NH2 A:ARG144 4.3 37.6 1.0
CA A:ASP10 4.3 18.0 1.0
CE2 B:TYR38 4.4 31.0 1.0
O A:DMS209 4.4 39.2 1.0
CZ B:TYR38 4.5 34.4 1.0
CZ A:ARG144 4.8 34.7 1.0
S A:DMS209 4.9 41.7 1.0

Chlorine binding site 3 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:29.0
occ:1.00
 N B:ARG144 3.3 31.2 1.0
O B:HOH354 3.4 26.1 0.6
N B:ASP145 3.5 34.5 0.6
C1 B:DMS203 3.8 52.1 0.6
CB B:CYS143 3.8 28.5 1.0
O B:DMS203 3.8 48.2 0.6
CB B:ASP145 4.0 36.2 0.6
CE3 B:TRP148 4.0 27.4 1.0
CA B:CYS143 4.0 26.3 1.0
CA B:ARG144 4.1 33.2 1.0
C B:CYS143 4.1 29.4 1.0
CD2 B:TRP148 4.3 28.0 1.0
S B:DMS203 4.3 53.9 0.6
CB B:TRP148 4.3 29.3 1.0
C B:ARG144 4.3 35.1 1.0
CB B:ARG144 4.3 32.6 1.0
CA B:ASP145 4.4 35.8 0.6
CG B:TRP148 4.4 30.8 1.0
O B:HOH318 4.7 20.9 0.6
O B:HOH417 4.7 24.2 0.6
CZ3 B:TRP148 4.7 26.5 1.0
CG B:ARG144 5.0 35.3 1.0

Chlorine binding site 4 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:18.8
occ:1.00
 O B:HOH332 3.1 18.4 0.6
N B:GLY112 3.2 19.9 1.0
N B:TYR114 3.5 18.9 1.0
CA B:GLY112 3.6 21.5 1.0
CB B:TYR114 3.7 17.0 1.0
N B:VAL113 3.7 21.9 0.6
C B:GLY112 3.8 20.4 1.0
O B:DMS201 3.8 50.7 1.0
N B:THR111 3.9 19.6 1.0
CA B:SER110 3.9 17.5 1.0
S B:DMS201 3.9 37.9 1.0
N B:SER110 4.0 16.9 1.0
C B:SER110 4.1 19.5 1.0
CA B:TYR114 4.2 18.9 1.0
CG B:TYR114 4.2 16.0 1.0
O B:HOH399 4.3 28.6 0.6
CG2 B:VAL113 4.3 22.1 0.6
C B:THR111 4.4 20.4 1.0
C B:VAL113 4.5 21.3 0.6
O B:GLY112 4.5 21.1 1.0
CA B:VAL113 4.6 21.4 0.6
C1 B:DMS202 4.7 35.9 0.6
CD2 B:TYR114 4.7 17.3 1.0
O B:HOH392 4.7 36.5 0.6
CA B:THR111 4.8 19.3 1.0
CD1 B:TYR114 4.8 16.8 1.0
C B:TYR114 4.9 18.8 1.0
O B:SER110 4.9 19.1 1.0

Chlorine binding site 5 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:38.5
occ:1.00
 O B:HOH398 3.1 30.7 0.6
N C:VAL52 3.4 24.2 1.0
CA C:PRO51 3.6 27.1 1.0
O C:HOH347 3.7 32.9 0.6
CB C:PRO51 3.7 26.0 1.0
CD B:LYS13 3.9 38.5 1.0
CG2 C:VAL52 4.0 27.9 1.0
C C:PRO51 4.0 27.7 1.0
CB B:MET9 4.1 35.1 0.6
CB C:PRO25 4.2 27.3 1.0
CB C:VAL52 4.4 24.9 1.0
CA C:VAL52 4.5 24.9 1.0
CE B:MET9 4.5 34.8 0.6
CE B:LYS13 4.6 43.5 1.0
CG C:PRO25 4.6 28.5 1.0
SD B:MET9 4.7 35.1 0.6
CG C:PRO51 4.8 29.9 1.0
N C:PRO51 4.8 25.0 1.0

Chlorine binding site 6 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:25.3
occ:1.00
 O C:HOH392 3.2 24.5 0.5
N C:GLY112 3.4 25.7 1.0
O C:DMS201 3.5 60.0 1.0
N C:TYR114 3.5 25.1 1.0
CB C:TYR114 3.6 23.3 1.0
S C:DMS201 3.7 81.7 1.0
N C:VAL113 3.8 30.1 1.0
CA C:GLY112 3.8 27.1 1.0
C2 C:DMS201 3.9 79.0 1.0
N C:THR111 3.9 19.5 1.0
C C:GLY112 4.0 26.9 1.0
N C:SER110 4.0 18.5 1.0
CA C:SER110 4.0 17.4 1.0
CG C:TYR114 4.1 23.1 1.0
CA C:TYR114 4.2 23.0 1.0
C C:SER110 4.2 18.9 1.0
C2 C:DMS205 4.4 77.6 1.0
CG2 C:VAL113 4.4 38.8 1.0
O C:DMS205 4.5 77.7 1.0
C C:THR111 4.5 26.0 1.0
C C:VAL113 4.5 32.1 1.0
CD2 C:TYR114 4.6 24.4 1.0
CA C:VAL113 4.7 33.5 1.0
O C:GLY112 4.7 24.9 1.0
CA C:THR111 4.8 20.5 1.0
CD1 C:TYR114 4.8 25.2 1.0
S C:DMS205 4.9 82.8 1.0
C C:TYR114 4.9 22.4 1.0

Chlorine binding site 7 out of 7 in 7h72

Go back to Chlorine Binding Sites List in 7h72
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 Z1562205518 (CHIKV_MACB-X0477)


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 Z1562205518 (CHIKV_MACB-X0477) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:36.1
occ:1.00
 O D:HOH419 2.6 48.8 0.6
N D:ARG144 3.3 30.7 0.3
N D:ARG144 3.3 30.8 0.3
N D:ASP145 3.5 36.3 0.6
CB D:CYS143 3.6 30.0 1.0
C2 D:DMS206 3.8 80.6 0.6
CE3 D:TRP148 3.9 34.2 1.0
CB D:TRP148 4.0 31.2 1.0
CA D:CYS143 4.0 28.5 1.0
CD2 D:TRP148 4.1 35.2 1.0
CB D:ASP145 4.1 41.5 0.6
CG D:TRP148 4.1 33.6 1.0
S D:DMS206 4.1 82.2 0.6
CA D:ARG144 4.1 32.6 0.3
C D:CYS143 4.1 29.0 1.0
CA D:ARG144 4.2 33.0 0.3
CB D:ARG144 4.3 35.5 0.3
C D:ARG144 4.3 32.8 0.3
C D:ARG144 4.3 33.0 0.3
CB D:ARG144 4.4 35.8 0.3
CA D:ASP145 4.4 39.3 0.6
CZ3 D:TRP148 4.7 35.6 1.0
O1 D:W17205 4.8 43.6 0.6
SG D:CYS143 4.9 29.8 1.0
O D:HOH309 4.9 25.2 1.0
O D:HOH413 4.9 35.2 0.6
O D:DMS206 4.9 80.4 0.6
O D:ASP145 4.9 38.0 0.6
CE2 D:TRP148 5.0 36.7 1.0
CG D:ARG144 5.0 39.1 0.3

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 02:15:24 2025

Last articles

Cl in 8BZW
Cl in 8BZV
Cl in 8BZN
Cl in 8BZJ
Cl in 8BZP
Cl in 8BZC
Cl in 8BZ9
Cl in 8BZB
Cl in 8BZ8
Cl in 8BZ7
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy