Atomistry » Chlorine » PDB 7guh-7h7i » 7h7e
Atomistry »
  Chlorine »
    PDB 7guh-7h7i »
      7h7e »

Chlorine in PDB 7h7e: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z432057220 (CHIKV_MACB-X0732)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z432057220 (CHIKV_MACB-X0732)

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 Z432057220 (CHIKV_MACB-X0732):
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 Z432057220 (CHIKV_MACB-X0732), PDB code: 7h7e 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) 75.85 / 1.40
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.584, 87.584, 85.854, 90, 90, 120
R / Rfree (%) 17.9 / 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 Z432057220 (CHIKV_MACB-X0732) (pdb code 7h7e). 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 Z432057220 (CHIKV_MACB-X0732), PDB code: 7h7e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:21.2
occ:1.00
 O A:HOH389 3.3 18.6 1.0
N A:GLY112 3.3 21.2 1.0
O A:DMS206 3.4 83.6 1.0
N A:TYR114 3.5 20.5 1.0
CB A:TYR114 3.7 19.0 1.0
S A:DMS206 3.7 88.7 1.0
CA A:GLY112 3.7 22.7 1.0
N A:VAL113 3.7 22.1 1.0
C A:GLY112 3.8 20.6 1.0
N A:THR111 3.9 18.0 1.0
CA A:SER110 3.9 17.1 1.0
N A:SER110 4.0 16.5 1.0
C A:SER110 4.1 17.8 1.0
O A:HOH415 4.2 32.9 1.0
CG A:TYR114 4.2 18.7 1.0
CA A:TYR114 4.2 19.2 1.0
C A:THR111 4.4 21.8 1.0
C1 A:DMS206 4.5 81.7 1.0
C A:VAL113 4.5 26.3 1.0
O A:GLY112 4.6 22.9 1.0
CG2 A:VAL113 4.6 28.3 1.0
CD2 A:TYR114 4.6 17.8 1.0
CA A:VAL113 4.6 25.4 1.0
CD1 A:TYR114 4.8 18.9 1.0
CA A:THR111 4.8 18.9 1.0
O A:HOH390 4.8 28.3 1.0
C A:TYR114 4.9 18.5 1.0
C1 A:DMS202 4.9 39.0 1.0
O A:SER110 4.9 19.5 1.0

Chlorine binding site 2 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:22.9
occ:1.00
 N A:ARG144 3.2 19.4 1.0
O A:HOH407 3.3 28.2 1.0
N A:ASP145 3.4 20.4 1.0
C1 A:DMS203 3.7 52.1 1.0
CB A:CYS143 3.8 19.3 1.0
CB A:ASP145 3.8 25.0 1.0
O A:DMS203 3.9 47.9 1.0
CE3 A:TRP148 4.0 22.4 1.0
CA A:CYS143 4.0 17.2 1.0
CA A:ARG144 4.1 20.0 1.0
C A:CYS143 4.1 16.7 1.0
C A:ARG144 4.2 23.0 1.0
CD2 A:TRP148 4.2 22.5 1.0
CB A:TRP148 4.2 21.9 1.0
S A:DMS203 4.3 65.2 1.0
CA A:ASP145 4.3 24.7 1.0
CG A:TRP148 4.3 23.1 1.0
CB A:ARG144 4.3 22.9 1.0
CZ3 A:TRP148 4.7 22.3 1.0
O A:HOH317 4.8 26.1 1.0
SG A:CYS143 4.9 20.8 1.0

Chlorine binding site 3 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:26.5
occ:1.00
 NZ A:LYS13 3.3 27.1 1.0
N A:ASP10 3.5 17.6 1.0
CB B:PRO42 3.7 24.4 1.0
CE A:LYS13 3.8 26.7 1.0
CG B:PRO42 3.8 22.6 1.0
C1 A:DMS211 3.8 33.5 1.0
CB A:ASP10 3.9 19.2 1.0
CB A:MET9 4.0 18.9 1.0
CD A:LYS13 4.0 25.5 1.0
CA A:MET9 4.0 18.2 1.0
OH B:TYR38 4.2 32.6 1.0
C A:MET9 4.3 17.4 1.0
NH2 A:ARG144 4.3 33.1 1.0
CA A:ASP10 4.3 17.4 1.0
O A:HOH305 4.3 45.0 1.0
CE2 B:TYR38 4.4 29.2 1.0
O A:DMS211 4.5 39.2 1.0
CZ B:TYR38 4.5 31.9 1.0
CZ A:ARG144 4.8 31.2 1.0
S A:DMS211 4.9 39.8 1.0

Chlorine binding site 4 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:27.0
occ:1.00
 N B:ARG144 3.2 25.9 1.0
O B:HOH405 3.3 32.0 1.0
N B:ASP145 3.5 27.9 1.0
C1 B:DMS203 3.7 60.0 1.0
CB B:CYS143 3.8 24.7 1.0
O B:DMS203 3.8 57.8 1.0
CB B:ASP145 3.9 33.9 1.0
CE3 B:TRP148 4.0 25.9 1.0
CA B:CYS143 4.0 23.4 1.0
CA B:ARG144 4.1 26.6 1.0
C B:CYS143 4.1 24.6 1.0
CB B:TRP148 4.2 27.2 1.0
CD2 B:TRP148 4.2 26.1 1.0
C B:ARG144 4.3 28.9 1.0
CB B:ARG144 4.3 27.4 1.0
S B:DMS203 4.3 63.1 1.0
CA B:ASP145 4.3 31.9 1.0
CG B:TRP148 4.4 30.6 1.0
CZ3 B:TRP148 4.7 24.6 1.0
O B:HOH431 4.9 30.8 1.0
CG B:ARG144 4.9 30.2 1.0
O B:HOH328 5.0 27.1 1.0
SG B:CYS143 5.0 28.4 1.0

Chlorine binding site 5 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:18.7
occ:1.00
 O B:HOH367 3.2 18.9 1.0
N B:GLY112 3.3 19.9 1.0
N B:TYR114 3.5 18.8 1.0
CB B:TYR114 3.7 16.9 1.0
CA B:GLY112 3.7 21.2 1.0
N B:VAL113 3.7 20.9 1.0
O B:DMS201 3.8 47.2 1.0
C B:GLY112 3.8 19.7 1.0
N B:THR111 3.9 18.1 1.0
CA B:SER110 3.9 16.7 1.0
N B:SER110 4.0 17.1 1.0
S B:DMS201 4.0 36.5 1.0
C1 B:DMS202 4.0 46.3 1.0
C B:SER110 4.1 19.1 1.0
O B:HOH407 4.1 34.3 1.0
CA B:TYR114 4.2 19.0 1.0
CG B:TYR114 4.2 16.2 1.0
C B:THR111 4.4 20.4 1.0
C B:VAL113 4.5 23.2 1.0
O B:GLY112 4.6 21.1 1.0
CG2 B:VAL113 4.7 24.7 1.0
CA B:VAL113 4.7 21.4 1.0
CD2 B:TYR114 4.7 15.8 1.0
CD1 B:TYR114 4.7 16.1 1.0
CA B:THR111 4.8 19.0 1.0
O B:HOH369 4.8 30.3 1.0
C B:TYR114 4.9 17.3 1.0
O B:SER110 4.9 19.5 1.0
S B:DMS202 5.0 48.9 1.0

Chlorine binding site 6 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:40.2
occ:1.00
 O C:HOH444 3.1 73.7 0.7
N C:ARG144 3.2 31.0 1.0
N C:ASP145 3.5 32.0 1.0
CB C:CYS143 3.7 23.6 1.0
C1 C:UVG207 3.7 56.7 0.7
CB C:ASP145 3.8 35.5 1.0
CE3 C:TRP148 4.0 29.0 1.0
CA C:CYS143 4.0 23.7 1.0
CA C:ARG144 4.1 31.9 1.0
CB C:TRP148 4.1 27.3 1.0
C C:CYS143 4.1 26.0 1.0
CD2 C:TRP148 4.1 29.1 1.0
CB C:ARG144 4.2 40.3 1.0
CG C:TRP148 4.2 30.3 1.0
C C:ARG144 4.2 34.7 1.0
CA C:ASP145 4.3 33.5 1.0
C C:UVG207 4.6 55.7 0.7
N C:UVG207 4.6 56.9 0.7
CZ3 C:TRP148 4.7 30.2 1.0
CG C:ARG144 4.8 50.2 1.0
O C:HOH341 4.9 27.0 1.0
SG C:CYS143 4.9 26.7 1.0
O C:ASP145 5.0 29.6 1.0

Chlorine binding site 7 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:42.6
occ:1.00
 O B:HOH417 3.3 35.5 1.0
N C:VAL52 3.4 28.1 1.0
CA C:PRO51 3.6 31.4 1.0
CB C:PRO51 3.8 31.2 1.0
CD B:LYS13 4.0 38.4 0.7
C C:PRO51 4.0 31.7 1.0
CG2 C:VAL52 4.0 30.9 1.0
CB C:PRO25 4.2 32.4 1.0
CB B:MET9 4.2 36.3 1.0
CE B:MET9 4.2 39.9 1.0
CB C:VAL52 4.4 26.9 1.0
CA C:VAL52 4.5 27.4 1.0
SD B:MET9 4.5 42.3 1.0
CG C:PRO25 4.6 32.9 1.0
CE B:LYS13 4.7 41.1 0.7
N C:PRO51 4.8 27.3 1.0
CG C:PRO51 4.8 34.7 1.0

Chlorine binding site 8 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl206

b:27.2
occ:0.68
 O C:THR111 2.5 32.8 0.7
O C:HOH371 3.1 22.9 1.0
O C:DMS201 3.3 61.5 1.0
S C:DMS201 3.6 84.5 1.0
C C:THR111 3.7 29.6 0.7
CB C:TYR114 3.7 24.4 1.0
C2 C:DMS201 3.8 78.9 1.0
N C:TYR114 3.8 28.4 1.0
N C:THR111 3.9 24.7 0.7
N C:SER110 3.9 19.7 1.0
CG2 C:VAL113 4.0 41.0 0.7
O C:HOH403 4.0 44.7 1.0
CA C:SER110 4.0 20.6 1.0
C2 C:DMS205 4.0 96.3 1.0
N C:VAL113 4.1 35.6 0.7
C C:SER110 4.2 21.8 1.0
CG C:TYR114 4.3 25.1 1.0
CA C:TYR114 4.4 26.1 1.0
CA C:THR111 4.5 25.5 0.7
C C:GLY112 4.5 34.2 0.7
N C:GLY112 4.6 32.4 0.7
CD2 C:TYR114 4.6 28.8 1.0
S C:DMS205 4.7 96.0 1.0
CA C:GLY112 4.7 32.9 0.7
CB C:ALA22 4.7 21.8 1.0
C C:VAL113 4.8 33.0 0.7
CA C:VAL113 4.8 35.8 0.7
CD1 C:TYR114 4.9 25.1 1.0
O C:DMS205 4.9 87.3 1.0
C C:LEU109 5.0 18.1 1.0
OG1 C:THR111 5.0 26.2 0.7

Chlorine binding site 9 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:38.0
occ:1.00
 N D:ARG144 3.3 32.2 0.5
N D:ASP145 3.6 36.1 0.5
CB D:CYS143 3.7 31.3 1.0
CE3 D:TRP148 3.9 36.3 1.0
CA D:CYS143 4.0 28.7 1.0
O D:HOH424 4.0 49.1 1.0
CB D:ASP145 4.1 40.5 0.5
C D:CYS143 4.1 30.4 1.0
CD2 D:TRP148 4.1 38.4 1.0
CB D:TRP148 4.1 35.6 1.0
CA D:ARG144 4.2 34.7 0.5
CG D:TRP148 4.2 38.1 1.0
CB D:ARG144 4.3 37.2 0.5
C D:ARG144 4.4 35.1 0.5
CA D:ASP145 4.5 38.5 0.5
CZ3 D:TRP148 4.6 37.6 1.0
CG D:ARG144 4.9 40.3 0.5
SG D:CYS143 4.9 31.9 1.0
O D:HOH305 5.0 27.8 1.0

Chlorine binding site 10 out of 10 in 7h7e

Go back to Chlorine Binding Sites List in 7h7e
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 Z432057220 (CHIKV_MACB-X0732)


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 Z432057220 (CHIKV_MACB-X0732) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:24.4
occ:1.00
 O D:HOH353 3.3 21.1 1.0
N D:GLY112 3.3 26.4 1.0
N D:TYR114 3.5 20.9 1.0
C2 D:DMS201 3.5 59.7 1.0
CB D:TYR114 3.7 19.7 1.0
CA D:GLY112 3.7 27.2 1.0
S D:DMS201 3.8 64.8 1.0
C2 D:DMS203 3.8 44.6 0.5
N D:THR111 3.8 22.4 1.0
N D:VAL113 3.8 25.7 1.0
N D:SER110 3.9 19.0 1.0
C D:GLY112 3.9 27.1 1.0
CA D:SER110 3.9 19.8 1.0
C D:SER110 4.1 22.5 1.0
O D:DMS201 4.1 63.8 1.0
O D:HOH390 4.1 34.3 1.0
CG D:TYR114 4.2 18.4 1.0
CA D:TYR114 4.2 19.7 1.0
C1 D:DMS203 4.3 45.0 0.5
C D:THR111 4.4 27.1 1.0
C D:VAL113 4.5 22.4 1.0
O D:GLY112 4.7 27.5 1.0
CD2 D:TYR114 4.7 18.7 1.0
CG2 D:VAL113 4.7 32.2 1.0
CA D:THR111 4.7 23.7 1.0
CA D:VAL113 4.7 27.9 1.0
CD1 D:TYR114 4.8 18.8 1.0
S D:DMS203 4.8 45.1 0.5
O D:SER110 4.9 22.2 1.0
C D:TYR114 4.9 21.1 1.0
C D:LEU109 5.0 17.9 1.0
O D:HOH366 5.0 29.5 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 02:19:34 2025

Last articles

Na in 6L4P
Na in 6L46
Na in 6L19
Na in 6L18
Na in 6KW1
Na in 6KXH
Na in 6KTR
Na in 6KV0
Na in 6KUM
Na in 6KTW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy