Atomistry » Chlorine » PDB 7guh-7h7i » 7h73
Atomistry »
  Chlorine »
    PDB 7guh-7h7i »
      7h73 »

Chlorine in PDB 7h73: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)

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 Z1730522163 (CHIKV_MACB-X0505):
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 Z1730522163 (CHIKV_MACB-X0505), PDB code: 7h73 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) 75.79 / 1.38
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.514, 87.514, 85.853, 90, 90, 120
R / Rfree (%) 18 / 20.7

Other elements in 7h73:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505) also contains other interesting chemical elements:

Fluorine (F) 3 atoms

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 Z1730522163 (CHIKV_MACB-X0505) (pdb code 7h73). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 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 Z1730522163 (CHIKV_MACB-X0505), PDB code: 7h73:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:20.5
occ:1.00
 O A:HOH382 3.3 17.9 1.0
N A:GLY112 3.3 20.4 1.0
O A:DMS205 3.5 71.9 1.0
N A:TYR114 3.5 20.1 1.0
CB A:TYR114 3.7 18.7 1.0
CA A:GLY112 3.7 21.8 1.0
N A:VAL113 3.7 21.8 1.0
S A:DMS205 3.7 75.7 1.0
C A:GLY112 3.8 20.1 1.0
N A:THR111 3.9 17.5 1.0
CA A:SER110 3.9 16.8 1.0
N A:SER110 3.9 16.2 1.0
O A:HOH415 4.1 30.6 1.0
C A:SER110 4.1 17.2 1.0
CG A:TYR114 4.2 18.3 1.0
CA A:TYR114 4.2 18.7 1.0
C1 A:DMS205 4.4 73.7 1.0
C A:THR111 4.5 21.2 1.0
C A:VAL113 4.5 24.7 1.0
CG2 A:VAL113 4.6 29.3 1.0
O A:GLY112 4.6 22.6 1.0
CA A:VAL113 4.6 24.8 1.0
CD2 A:TYR114 4.6 17.1 1.0
CD1 A:TYR114 4.8 19.1 1.0
CA A:THR111 4.8 18.0 1.0
O A:HOH388 4.9 28.3 1.0
C A:TYR114 4.9 18.4 1.0
O A:SER110 5.0 19.0 1.0

Chlorine binding site 2 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:21.3
occ:1.00
 O A:HOH467 3.1 44.6 0.7
N A:ARG144 3.2 18.9 1.0
O A:HOH401 3.4 22.7 0.7
N A:ASP145 3.5 21.6 0.7
CB A:CYS143 3.8 18.8 1.0
CB A:ASP145 3.9 23.6 0.7
CE3 A:TRP148 4.0 20.9 1.0
CA A:ARG144 4.1 20.2 1.0
CA A:CYS143 4.1 16.9 1.0
C A:CYS143 4.1 16.4 1.0
C A:Q7X210 4.2 59.0 0.7
C2 A:Q7X210 4.2 57.6 0.7
CD2 A:TRP148 4.2 21.6 1.0
C A:ARG144 4.2 23.4 1.0
CB A:TRP148 4.3 21.0 1.0
CA A:ASP145 4.3 23.2 0.7
CB A:ARG144 4.3 22.5 1.0
CG A:TRP148 4.3 21.8 1.0
CZ3 A:TRP148 4.7 21.4 1.0
C1 A:Q7X210 4.7 58.8 0.7
O A:HOH503 4.8 47.6 0.7
O A:HOH326 4.9 24.4 1.0
SG A:CYS143 5.0 20.4 1.0

Chlorine binding site 3 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:26.7
occ:1.00
 NZ A:LYS13 3.4 26.6 1.0
N A:ASP10 3.4 17.6 1.0
CB B:PRO42 3.7 24.2 1.0
C1 A:DMS211 3.7 32.1 1.0
CE A:LYS13 3.8 26.9 1.0
CG B:PRO42 3.8 23.7 1.0
CB A:ASP10 3.9 19.4 1.0
CB A:MET9 3.9 18.5 1.0
CD A:LYS13 4.0 26.5 1.0
CA A:MET9 4.0 17.7 1.0
OH B:TYR38 4.1 34.7 1.0
C A:MET9 4.2 17.3 1.0
NH2 A:ARG144 4.3 34.2 1.0
CA A:ASP10 4.3 17.9 1.0
O A:HOH310 4.3 46.3 1.0
CE2 B:TYR38 4.4 28.9 1.0
CZ B:TYR38 4.5 33.0 1.0
O A:DMS211 4.5 39.0 1.0
CZ A:ARG144 4.8 32.1 1.0
S A:DMS211 4.9 39.6 1.0

Chlorine binding site 4 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:24.1
occ:1.00
 O B:HOH450 3.2 44.9 0.7
N B:ARG144 3.3 25.5 1.0
O B:HOH388 3.4 26.4 0.7
N B:ASP145 3.5 28.0 0.7
CB B:CYS143 3.8 24.6 1.0
CB B:ASP145 3.9 31.0 0.7
CE3 B:TRP148 3.9 24.4 1.0
CA B:CYS143 4.1 21.7 1.0
CA B:ARG144 4.1 27.0 1.0
C2 B:Q7X205 4.1 51.4 0.7
C B:CYS143 4.1 23.5 1.0
CD2 B:TRP148 4.2 24.4 1.0
CB B:TRP148 4.3 25.0 1.0
C B:ARG144 4.3 29.2 1.0
CB B:ARG144 4.3 28.4 1.0
CA B:ASP145 4.3 29.8 0.7
C B:Q7X205 4.3 51.1 0.7
CG B:TRP148 4.4 27.5 1.0
CZ3 B:TRP148 4.6 23.2 1.0
C1 B:Q7X205 4.6 52.1 0.7
C4 B:Q7X205 4.7 54.3 0.7
CG B:ARG144 5.0 31.2 1.0

Chlorine binding site 5 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:17.3
occ:1.00
 O B:HOH369 3.3 18.6 1.0
N B:GLY112 3.3 18.4 1.0
N B:TYR114 3.5 18.2 1.0
CB B:TYR114 3.7 16.5 1.0
CA B:GLY112 3.7 20.2 1.0
N B:VAL113 3.7 19.5 1.0
C B:GLY112 3.8 19.0 1.0
N B:THR111 3.9 18.1 1.0
CA B:SER110 3.9 16.1 1.0
O B:DMS201 3.9 44.0 1.0
S B:DMS201 3.9 34.4 1.0
N B:SER110 4.0 17.0 1.0
C1 B:DMS202 4.0 45.0 1.0
C B:SER110 4.1 18.8 1.0
O B:HOH425 4.1 31.4 1.0
CA B:TYR114 4.2 17.9 1.0
CG B:TYR114 4.2 15.8 1.0
C B:THR111 4.4 19.1 1.0
C B:VAL113 4.5 22.7 1.0
CG2 B:VAL113 4.6 24.0 1.0
O B:GLY112 4.6 21.1 1.0
CA B:VAL113 4.7 20.8 1.0
CD2 B:TYR114 4.7 16.5 1.0
O B:HOH372 4.8 33.7 1.0
CD1 B:TYR114 4.8 16.9 1.0
CA B:THR111 4.8 17.6 1.0
C B:TYR114 4.9 17.6 1.0
S B:DMS202 4.9 49.1 1.0
O B:SER110 4.9 18.6 1.0

Chlorine binding site 6 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:35.1
occ:1.00
 N C:ARG144 3.2 28.2 1.0
N C:ASP145 3.5 31.7 0.6
CB C:CYS143 3.7 22.6 1.0
C4 C:Q7X304 3.8 43.2 0.6
CB C:ASP145 3.9 34.0 0.6
CE3 C:TRP148 3.9 26.6 1.0
CA C:ARG144 4.1 29.6 1.0
CA C:CYS143 4.1 22.9 1.0
C C:CYS143 4.1 25.0 1.0
CD2 C:TRP148 4.1 26.4 1.0
CB C:TRP148 4.1 26.7 1.0
CB C:ARG144 4.2 36.4 1.0
C C:ARG144 4.2 32.0 1.0
CG C:TRP148 4.3 28.5 1.0
CA C:ASP145 4.3 32.6 0.6
CZ3 C:TRP148 4.7 27.4 1.0
O C:HOH415 4.8 33.4 0.6
SG C:CYS143 4.9 25.4 1.0
O C:HOH432 4.9 27.5 1.0
O C:ASP145 4.9 27.5 0.6
CG C:ARG144 5.0 45.7 1.0

Chlorine binding site 7 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:39.8
occ:1.00
 O B:HOH432 3.0 33.7 0.5
N C:VAL52 3.4 27.0 1.0
CA C:PRO51 3.6 29.4 1.0
CB C:PRO51 3.8 30.4 1.0
CD B:LYS13 3.9 39.4 1.0
CE B:MET9 3.9 36.7 1.0
O C:HOH438 4.0 44.1 1.0
CG2 C:VAL52 4.0 27.2 1.0
C C:PRO51 4.0 31.4 1.0
CB C:PRO25 4.1 29.4 1.0
CB B:MET9 4.1 35.6 1.0
CB C:VAL52 4.4 24.9 1.0
CA C:VAL52 4.5 25.7 1.0
CG C:PRO25 4.5 30.9 1.0
SD B:MET9 4.6 38.2 1.0
CE B:LYS13 4.6 44.5 1.0
N C:PRO51 4.8 28.4 1.0
CG C:PRO51 4.9 34.0 1.0

Chlorine binding site 8 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:32.9
occ:1.00
 N D:ARG144 3.2 31.7 1.0
N D:ASP145 3.6 35.9 1.0
CB D:CYS143 3.7 31.1 1.0
CB D:ASP145 3.9 41.0 1.0
CE3 D:TRP148 3.9 33.9 1.0
CA D:CYS143 4.0 27.4 1.0
C D:CYS143 4.1 27.6 1.0
CB D:TRP148 4.2 33.4 1.0
CA D:ARG144 4.2 34.2 1.0
CD2 D:TRP148 4.2 36.1 1.0
C D:ARG144 4.3 37.8 1.0
CG D:TRP148 4.3 35.5 1.0
CA D:ASP145 4.4 40.6 1.0
CB D:ARG144 4.5 39.9 1.0
CZ3 D:TRP148 4.6 35.7 1.0
SG D:CYS143 5.0 30.9 1.0
O D:HOH304 5.0 27.8 1.0

Chlorine binding site 9 out of 9 in 7h73

Go back to Chlorine Binding Sites List in 7h73
Chlorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1730522163 (CHIKV_MACB-X0505)


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 Z1730522163 (CHIKV_MACB-X0505) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:23.4
occ:1.00
 O D:HOH366 3.3 20.9 1.0
N D:GLY112 3.4 25.1 1.0
N D:TYR114 3.5 21.4 1.0
S D:DMS201 3.6 49.8 1.0
C2 D:DMS201 3.7 43.9 1.0
CB D:TYR114 3.7 19.6 1.0
CA D:GLY112 3.8 26.2 1.0
N D:VAL113 3.8 23.2 1.0
N D:THR111 3.8 21.6 1.0
N D:SER110 3.9 18.6 1.0
CA D:SER110 3.9 19.3 1.0
C D:GLY112 3.9 26.6 1.0
O D:DMS201 4.0 43.8 1.0
O D:HOH396 4.0 32.9 0.5
C D:SER110 4.1 22.1 1.0
CG D:TYR114 4.2 18.2 1.0
CA D:TYR114 4.2 19.2 1.0
C2 D:DMS204 4.2 57.2 1.0
C D:THR111 4.5 26.3 1.0
C D:VAL113 4.5 21.6 1.0
O D:HOH378 4.6 34.0 0.5
CG2 D:VAL113 4.6 32.3 1.0
O D:GLY112 4.7 26.9 1.0
C1 D:DMS204 4.7 55.2 1.0
CD2 D:TYR114 4.7 18.4 1.0
CA D:VAL113 4.7 25.9 1.0
CA D:THR111 4.7 22.9 1.0
CD1 D:TYR114 4.8 19.0 1.0
C D:TYR114 4.9 20.8 1.0
O D:SER110 4.9 22.3 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 02:15:29 2025

Last articles

Na in 3IAN
Na in 3I8T
Na in 3I78
Na in 3I3E
Na in 3I6V
Na in 3I6O
Na in 3I6E
Na in 3I3D
Na in 3I4Q
Na in 3I44
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy