Atomistry » Chlorine » PDB 7h7j-7h8x » 7h8u
Atomistry »
  Chlorine »
    PDB 7h7j-7h8x »
      7h8u »

Chlorine in PDB 7h8u: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)

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 Z104473678 (CHIKV_MACB-X1305):
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 Z104473678 (CHIKV_MACB-X1305), PDB code: 7h8u 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) 75.55 / 1.56
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.233, 87.233, 85.731, 90, 90, 120
R / Rfree (%) 17.6 / 22.2

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 Z104473678 (CHIKV_MACB-X1305) (pdb code 7h8u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 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 Z104473678 (CHIKV_MACB-X1305), PDB code: 7h8u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 1 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:21.8
occ:1.00
 O A:HOH414 3.0 13.6 0.6
N A:GLY112 3.3 20.5 1.0
N A:TYR114 3.5 19.8 1.0
N A:VAL113 3.7 23.7 1.0
O A:HOH444 3.7 44.6 0.6
CB A:TYR114 3.7 15.8 1.0
CA A:GLY112 3.7 21.2 1.0
N A:THR111 3.8 16.1 1.0
CA A:SER110 3.8 14.0 1.0
C A:GLY112 3.9 20.2 1.0
O A:HOH372 3.9 24.4 0.6
N A:SER110 3.9 14.3 1.0
C A:SER110 4.1 14.7 1.0
CA A:TYR114 4.2 17.6 1.0
CG A:TYR114 4.2 15.7 1.0
C A:THR111 4.4 20.0 1.0
C A:VAL113 4.5 25.6 1.0
O A:GLY112 4.6 20.9 1.0
CA A:VAL113 4.6 26.1 1.0
CG2 A:VAL113 4.6 28.3 1.0
CA A:THR111 4.7 17.2 1.0
C1 A:DMS202 4.8 49.7 1.0
O A:HOH380 4.8 20.2 0.6
CD2 A:TYR114 4.8 15.3 1.0
CD1 A:TYR114 4.8 18.4 1.0
C A:TYR114 4.8 16.3 1.0
O A:SER110 5.0 17.8 1.0
N A:SER115 5.0 17.7 1.0
C A:LEU109 5.0 12.5 1.0

Chlorine binding site 2 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 2 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.9
occ:1.00
 O A:HOH451 2.7 30.8 0.6
N A:ARG144 3.3 24.0 0.6
N A:ASP145 3.5 23.7 1.0
CB A:CYS143 3.7 21.4 1.0
CB A:ASP145 3.8 26.8 1.0
O A:HOH483 3.8 27.7 0.6
O A:DMS203 3.9 56.4 1.0
CE3 A:TRP148 3.9 21.8 1.0
CB A:ARG144 4.0 28.5 0.6
CA A:ARG144 4.0 25.6 0.6
CA A:CYS143 4.1 19.9 1.0
CB A:TRP148 4.1 21.7 1.0
CD2 A:TRP148 4.1 22.6 1.0
C A:CYS143 4.2 21.2 1.0
CG A:TRP148 4.2 24.1 1.0
C A:ARG144 4.2 25.4 0.6
CA A:ASP145 4.3 26.5 1.0
CZ3 A:TRP148 4.7 20.6 1.0
O A:HOH403 4.7 30.3 0.6
S A:DMS203 4.7 71.7 1.0
C1 A:DMS203 4.8 66.9 1.0
SG A:CYS143 4.9 21.8 1.0
O A:HOH342 4.9 19.3 1.0

Chlorine binding site 3 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 3 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:43.9
occ:1.00
 OH B:TYR38 3.2 33.0 0.6
N A:ASP10 3.4 19.3 1.0
NZ A:LYS13 3.4 42.3 1.0
CE A:LYS13 3.6 43.0 1.0
C1 A:BZX211 3.7 36.5 0.6
C6 A:BZX211 3.8 35.6 0.6
CB A:ASP10 3.8 22.2 1.0
CB A:MET9 3.8 22.6 1.0
CA A:MET9 3.9 19.2 1.0
O7 A:BZX211 4.0 36.1 0.6
CZ B:TYR38 4.0 30.2 0.6
C A:MET9 4.2 19.0 1.0
C2 A:BZX211 4.2 36.7 0.6
CA A:ASP10 4.2 19.9 1.0
CB B:PRO42 4.3 19.7 0.6
CD A:LYS13 4.4 38.1 1.0
C5 A:BZX211 4.4 36.1 0.6
CE2 B:TYR38 4.6 28.5 0.6
O10 A:BZX211 4.7 39.4 0.6
CE1 B:TYR38 4.7 30.0 0.6
C3 A:BZX211 4.7 35.6 0.6
C8 A:BZX211 4.8 35.6 0.6
C4 A:BZX211 4.9 34.4 0.6
O9 A:BZX211 5.0 34.7 0.6

Chlorine binding site 4 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 4 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:35.8
occ:1.00
 N B:ARG144 3.1 39.6 1.0
N B:ASP145 3.4 40.4 1.0
CB B:CYS143 3.7 31.6 1.0
C1 B:DMS201 3.7 62.5 1.0
CE3 B:TRP148 3.8 28.1 1.0
CA B:CYS143 4.0 30.5 1.0
O B:DMS201 4.0 58.2 1.0
CA B:ARG144 4.0 42.5 1.0
C B:CYS143 4.0 33.7 1.0
CB B:ASP145 4.1 41.0 1.0
CD2 B:TRP148 4.1 33.4 1.0
C B:ARG144 4.2 41.4 1.0
CB B:TRP148 4.2 34.3 1.0
CB B:ARG144 4.3 49.0 1.0
CG B:TRP148 4.3 38.0 1.0
CA B:ASP145 4.4 43.5 1.0
S B:DMS201 4.5 71.3 1.0
CZ3 B:TRP148 4.5 27.4 1.0

Chlorine binding site 5 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 5 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:24.1
occ:0.58
 O B:HOH360 3.2 15.6 0.6
N B:TYR114 3.5 19.8 1.0
C1 B:DMS206 3.5 36.1 0.6
C2 B:DMS206 3.5 35.7 0.6
CB B:TYR114 3.6 15.8 1.0
O B:HOH386 3.6 36.0 0.6
N B:GLY112 3.8 18.6 1.0
N B:VAL113 3.8 21.8 0.6
C2 B:DMS205 3.9 44.1 0.6
CG B:TYR114 3.9 15.3 1.0
S B:DMS206 4.0 34.5 0.6
S B:DMS205 4.0 45.5 0.6
CA B:GLY112 4.1 21.3 1.0
CA B:TYR114 4.1 17.9 1.0
C B:GLY112 4.1 20.9 1.0
CA B:SER110 4.1 15.2 1.0
CG2 B:VAL113 4.1 26.8 0.6
N B:SER110 4.2 15.4 1.0
N B:THR111 4.3 17.0 1.0
CD2 B:TYR114 4.4 15.4 1.0
C B:SER110 4.4 18.5 1.0
C B:VAL113 4.5 21.3 0.6
CD1 B:TYR114 4.5 14.4 1.0
CA B:VAL113 4.6 23.7 0.6
O B:GLY112 4.8 22.3 1.0
O B:DMS205 4.9 41.5 0.6
C B:THR111 4.9 19.6 1.0
C B:TYR114 4.9 17.0 1.0
CB B:VAL113 5.0 26.3 0.6

Chlorine binding site 6 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 6 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:30.1
occ:1.00
 O C:HOH513 3.1 23.1 0.5
N C:ARG144 3.4 29.5 0.5
N C:ASP145 3.5 32.3 1.0
C1 C:DMS306 3.6 70.3 1.0
CB C:CYS143 3.7 23.2 1.0
CE3 C:TRP148 3.9 23.3 1.0
CB C:ASP145 3.9 31.0 1.0
CD2 C:TRP148 4.1 25.2 1.0
CA C:CYS143 4.1 24.1 1.0
CB C:ARG144 4.1 32.9 0.5
CB C:TRP148 4.1 24.6 1.0
CA C:ARG144 4.1 31.0 0.5
S C:DMS306 4.2 71.7 1.0
CG C:TRP148 4.2 27.0 1.0
C C:CYS143 4.3 28.3 1.0
C C:ARG144 4.3 32.3 0.5
CA C:ASP145 4.3 32.2 1.0
O C:DMS306 4.5 63.2 1.0
CZ3 C:TRP148 4.6 25.4 1.0
O C:HOH479 4.8 18.2 0.5
SG C:CYS143 4.9 24.8 1.0
O C:ASP145 5.0 29.2 1.0

Chlorine binding site 7 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 7 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:45.1
occ:1.00
 O B:HOH405 3.0 29.1 0.6
N C:VAL52 3.4 26.7 1.0
CA C:PRO51 3.6 30.9 1.0
CB C:PRO51 3.8 30.8 1.0
CD B:LYS13 3.9 33.2 0.6
CE B:MET9 3.9 40.8 1.0
CG2 C:VAL52 4.0 25.1 1.0
CB C:PRO25 4.1 33.6 0.6
C C:PRO51 4.1 30.5 1.0
CB C:VAL52 4.4 25.7 1.0
CG C:PRO25 4.4 33.9 0.6
CB B:MET9 4.5 47.3 1.0
CA C:VAL52 4.5 26.2 1.0
SD B:MET9 4.6 44.4 1.0
CE B:LYS13 4.7 33.1 0.6
N C:PRO51 4.8 27.9 1.0
CG C:PRO51 4.9 32.7 1.0

Chlorine binding site 8 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 8 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:27.6
occ:1.00
 O C:HOH470 2.9 17.3 0.5
N C:GLY112 3.5 24.8 1.0
CB C:TYR114 3.6 26.2 1.0
N C:TYR114 3.6 27.3 1.0
N C:VAL113 3.9 30.9 1.0
N C:THR111 3.9 19.5 1.0
N C:SER110 3.9 18.0 1.0
CA C:GLY112 3.9 27.1 1.0
O C:HOH488 4.0 23.3 0.5
CA C:SER110 4.0 17.4 1.0
C C:GLY112 4.1 29.4 1.0
CA C:TYR114 4.2 24.5 1.0
CG C:TYR114 4.2 25.4 1.0
C C:SER110 4.2 17.4 1.0
CG2 C:VAL113 4.5 44.9 1.0
C C:THR111 4.6 24.7 1.0
C C:VAL113 4.6 32.8 1.0
O C:HOH472 4.7 39.0 0.5
CD2 C:TYR114 4.7 27.4 1.0
O C:HOH499 4.8 32.5 0.5
CA C:VAL113 4.8 38.2 1.0
O C:GLY112 4.8 29.3 1.0
CA C:THR111 4.8 21.5 1.0
CD1 C:TYR114 4.9 31.0 1.0
C C:TYR114 4.9 23.9 1.0
CB C:ALA22 4.9 21.9 1.0

Chlorine binding site 9 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 9 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


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 Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:39.2
occ:1.00
 N D:ARG144 3.4 35.2 0.5
N D:ASP145 3.7 42.7 1.0
CB D:CYS143 3.7 29.8 1.0
CB D:ASP145 3.9 50.7 1.0
CB D:TRP148 3.9 40.0 1.0
O D:HOH432 3.9 63.0 1.0
CE3 D:TRP148 4.0 44.8 1.0
CG D:TRP148 4.0 46.1 1.0
CD2 D:TRP148 4.0 49.1 1.0
CA D:CYS143 4.1 30.2 1.0
CA D:ARG144 4.2 38.9 0.5
C D:CYS143 4.2 34.8 1.0
CB D:ARG144 4.3 40.2 0.5
C D:ARG144 4.4 41.6 0.5
CA D:ASP145 4.4 46.9 1.0
O D:HOH380 4.7 26.7 0.5
CZ3 D:TRP148 4.8 44.1 1.0
CD1 D:TRP148 4.8 51.7 1.0
CE2 D:TRP148 4.9 50.8 1.0
SG D:CYS143 5.0 32.8 1.0

Chlorine binding site 10 out of 10 in 7h8u

Go back to Chlorine Binding Sites List in 7h8u
Chlorine binding site 10 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104473678 (CHIKV_MACB-X1305) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:24.0
occ:1.00
 O D:HOH429 2.9 54.0 0.5
O D:HOH386 3.0 14.9 0.5
N D:GLY112 3.4 25.9 1.0
N D:TYR114 3.6 23.2 1.0
CB D:TYR114 3.7 20.3 1.0
CA D:GLY112 3.7 27.7 1.0
N D:VAL113 3.8 25.9 1.0
N D:THR111 3.8 22.8 1.0
CA D:SER110 3.9 19.5 1.0
N D:SER110 3.9 18.7 1.0
C D:GLY112 3.9 27.7 1.0
C D:SER110 4.1 23.4 1.0
O D:HOH387 4.2 24.2 0.5
CA D:TYR114 4.2 20.8 1.0
C2 D:DMS203 4.2 51.5 1.0
O D:HOH416 4.2 103.7 0.5
CG D:TYR114 4.3 17.8 1.0
C D:THR111 4.5 26.1 1.0
C1 D:DMS203 4.5 51.1 1.0
C D:VAL113 4.6 22.1 1.0
O D:GLY112 4.6 27.4 1.0
CG2 D:VAL113 4.6 34.5 1.0
CA D:VAL113 4.7 25.8 1.0
CD2 D:TYR114 4.8 18.2 1.0
CA D:THR111 4.8 24.9 1.0
CD1 D:TYR114 4.8 20.1 1.0
C D:TYR114 4.9 21.4 1.0
C D:LEU109 5.0 19.0 1.0
O D:SER110 5.0 21.0 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 02:38:42 2025

Last articles

Ni in 3QSF
Ni in 3QM4
Ni in 3QC3
Ni in 3QKG
Ni in 3Q2M
Ni in 3PXD
Ni in 3PXC
Ni in 3OD2
Ni in 3PUS
Ni in 3POT
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy