Atomistry » Chlorine » PDB 7h8x-7i16 » 7h9d
Atomistry »
  Chlorine »
    PDB 7h8x-7i16 »
      7h9d »

Chlorine in PDB 7h9d: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)

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 Z728187792 (CHIKV_MACB-X1423):
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 Z728187792 (CHIKV_MACB-X1423), PDB code: 7h9d 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) 56.87 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.68, 87.68, 85.62, 90, 90, 120
R / Rfree (%) 20 / 23.7

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 Z728187792 (CHIKV_MACB-X1423) (pdb code 7h9d). 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 Z728187792 (CHIKV_MACB-X1423), PDB code: 7h9d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.4
occ:1.00
 O A:HOH377 3.2 20.7 1.0
N A:GLY112 3.4 26.4 1.0
N A:TYR114 3.5 25.1 1.0
S A:DMS206 3.6 42.9 0.5
CB A:TYR114 3.7 22.4 1.0
N A:VAL113 3.7 30.3 1.0
O A:DMS206 3.7 40.1 0.5
CA A:GLY112 3.7 27.3 1.0
C1 A:DMS202 3.7 46.7 0.5
C A:GLY112 3.9 27.9 1.0
CA A:SER110 3.9 20.1 1.0
N A:THR111 4.0 23.8 1.0
N A:SER110 4.0 18.6 1.0
O A:HOH406 4.1 37.1 1.0
C A:SER110 4.2 22.8 1.0
CA A:TYR114 4.2 23.7 1.0
CG A:TYR114 4.2 22.0 1.0
C1 A:DMS206 4.3 42.3 0.5
C A:VAL113 4.5 30.8 1.0
C A:THR111 4.5 26.3 1.0
S A:DMS202 4.6 46.4 0.5
CD2 A:TYR114 4.6 21.1 1.0
CG2 A:VAL113 4.6 34.0 1.0
O A:GLY112 4.6 25.0 1.0
CA A:VAL113 4.6 32.4 1.0
O A:HOH416 4.8 28.2 1.0
CD1 A:TYR114 4.8 23.9 1.0
CA A:THR111 4.9 24.2 1.0
C A:TYR114 5.0 21.2 1.0

Chlorine binding site 2 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:32.5
occ:1.00
 O A:HOH439 2.9 15.9 0.3
N A:ARG144 3.2 26.8 1.0
S A:DMS203 3.3 55.3 0.5
N A:ASP145 3.4 27.4 1.0
O A:DMS203 3.7 51.9 0.5
CB A:CYS143 3.8 26.7 1.0
CB A:ASP145 3.8 39.4 1.0
CA A:CYS143 4.0 24.5 1.0
CE3 A:TRP148 4.0 29.9 1.0
CA A:ARG144 4.1 29.7 1.0
C A:CYS143 4.1 23.0 1.0
CD2 A:TRP148 4.2 28.0 1.0
C A:ARG144 4.2 32.5 1.0
CB A:TRP148 4.2 27.1 1.0
C2 A:DMS203 4.3 55.3 0.5
CA A:ASP145 4.3 36.2 1.0
CG A:TRP148 4.3 29.8 1.0
CB A:ARG144 4.3 33.7 1.0
CZ3 A:TRP148 4.8 27.4 1.0
C1 A:DMS203 4.8 52.9 0.5
O A:HOH328 4.9 27.1 1.0
SG A:CYS143 4.9 26.2 1.0
O A:ASP145 5.0 28.5 1.0

Chlorine binding site 3 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:35.2
occ:0.54
 C1 A:DMS211 3.4 109.8 1.0
N A:ASP10 3.4 21.7 1.0
OH B:TYR38 3.6 53.3 1.0
CB A:ASP10 3.9 24.9 1.0
CB A:MET9 4.0 25.8 1.0
CA A:MET9 4.0 23.4 1.0
O A:DMS211 4.0 89.1 1.0
CE A:LYS13 4.0 54.8 1.0
NH2 A:ARG144 4.0 42.9 1.0
C A:MET9 4.2 22.3 1.0
CA A:ASP10 4.3 23.3 1.0
S A:DMS211 4.4 108.5 1.0
CZ B:TYR38 4.4 39.5 1.0
CB B:PRO42 4.4 29.6 0.5
O A:HOH307 4.5 42.8 1.0
NZ A:LYS13 4.5 51.8 1.0
CZ A:ARG144 4.6 41.9 1.0
C2 A:DMS211 4.9 101.3 1.0
NE A:ARG144 4.9 42.2 1.0
CE2 B:TYR38 5.0 38.3 1.0

Chlorine binding site 4 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:50.6
occ:1.00
 O B:HOH388 2.8 62.9 0.5
N B:ARG144 3.0 49.3 1.0
N B:ASP145 3.6 47.7 1.0
O B:DMS203 3.7 77.4 1.0
CB B:CYS143 3.7 39.7 1.0
C1 B:DMS203 3.7 66.0 1.0
CA B:CYS143 3.8 37.2 1.0
C B:CYS143 3.9 39.2 1.0
CA B:ARG144 3.9 51.4 1.0
CE3 B:TRP148 3.9 39.9 1.0
CB B:ARG144 4.0 57.6 1.0
CD2 B:TRP148 4.2 42.0 1.0
S B:DMS203 4.2 74.6 1.0
C B:ARG144 4.2 50.1 1.0
CB B:ASP145 4.3 51.5 1.0
CB B:TRP148 4.4 46.2 1.0
CG B:TRP148 4.4 45.5 1.0
CA B:ASP145 4.6 54.0 1.0
O B:HOH315 4.6 23.7 0.5
CZ3 B:TRP148 4.6 36.9 1.0
CG B:ARG144 4.7 59.4 1.0

Chlorine binding site 5 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:22.1
occ:1.00
 N B:GLY112 3.3 23.2 1.0
O B:HOH355 3.3 22.5 1.0
N B:TYR114 3.4 23.9 1.0
CB B:TYR114 3.6 19.4 1.0
CA B:GLY112 3.6 24.6 1.0
O B:DMS201 3.7 74.3 1.0
N B:VAL113 3.7 27.0 1.0
C B:GLY112 3.8 25.0 1.0
N B:THR111 3.8 22.1 1.0
S B:DMS201 3.8 73.3 1.0
CA B:SER110 3.8 19.3 1.0
N B:SER110 4.0 19.2 1.0
C B:SER110 4.0 22.5 1.0
CA B:TYR114 4.1 22.4 1.0
CG B:TYR114 4.1 19.6 1.0
O B:HOH386 4.1 31.5 1.0
C1 B:DMS202 4.4 53.2 1.0
C B:THR111 4.4 24.6 1.0
C B:VAL113 4.5 29.8 1.0
O B:GLY112 4.5 25.1 1.0
CD2 B:TYR114 4.6 20.0 1.0
O B:HOH320 4.6 27.8 0.6
CA B:VAL113 4.6 28.0 1.0
CG2 B:VAL113 4.7 32.2 1.0
CD1 B:TYR114 4.7 19.4 1.0
CA B:THR111 4.8 23.2 1.0
C1 B:DMS201 4.8 60.9 1.0
C B:TYR114 4.8 21.3 1.0
O B:SER110 4.9 22.4 1.0
N B:SER115 5.0 22.5 1.0

Chlorine binding site 6 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl207

b:45.4
occ:0.54
 N C:VAL52 3.3 33.6 1.0
CD B:LYS13 3.3 66.3 1.0
O C:HOH349 3.3 36.8 0.5
CA C:PRO51 3.6 35.3 0.5
CB B:LYS13 3.6 59.0 1.0
CB C:PRO51 3.8 36.9 0.5
C C:PRO51 4.0 35.1 0.5
CG B:LYS13 4.0 63.3 1.0
CG2 C:VAL52 4.0 36.2 1.0
CB C:VAL52 4.1 32.1 1.0
CB C:PRO25 4.2 43.9 1.0
CE B:MET9 4.3 52.2 1.0
CA C:VAL52 4.3 33.5 1.0
CE B:LYS13 4.6 65.8 1.0
CG C:PRO25 4.8 41.4 1.0
N C:PRO51 4.9 34.1 0.5
SD B:MET9 4.9 57.6 1.0
CG C:PRO51 4.9 37.4 0.5
O B:LYS13 5.0 53.4 1.0

Chlorine binding site 7 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
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 Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:30.1
occ:1.00
 O D:HOH349 3.2 22.8 1.0
N D:GLY112 3.3 33.4 1.0
N D:TYR114 3.6 26.1 1.0
CB D:TYR114 3.6 24.5 1.0
CA D:GLY112 3.7 34.8 1.0
N D:THR111 3.8 27.7 1.0
N D:VAL113 3.8 31.0 1.0
N D:SER110 3.8 22.8 1.0
CA D:SER110 3.8 23.9 1.0
C2 D:DMS201 4.0 72.5 1.0
C D:GLY112 4.0 30.0 1.0
S D:DMS201 4.0 84.9 1.0
O D:DMS201 4.0 79.0 1.0
O D:HOH369 4.1 32.2 0.5
C D:SER110 4.1 27.4 1.0
CG D:TYR114 4.1 23.5 1.0
C2 D:DMS203 4.2 54.8 1.0
CA D:TYR114 4.2 24.4 1.0
C D:THR111 4.5 33.2 1.0
CD2 D:TYR114 4.6 24.0 1.0
C D:VAL113 4.7 27.8 1.0
CG2 D:VAL113 4.7 34.1 1.0
CA D:THR111 4.8 29.1 1.0
CA D:VAL113 4.8 29.9 1.0
O D:GLY112 4.8 33.8 1.0
CD1 D:TYR114 4.8 25.5 1.0
C1 D:DMS203 4.9 56.6 1.0
C D:LEU109 4.9 25.0 1.0
C D:TYR114 5.0 26.5 1.0
O D:SER110 5.0 27.1 1.0
O D:HOH373 5.0 35.0 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 02:47:03 2025

Last articles

Fe in 2G5G
Fe in 2G3H
Fe in 2G36
Fe in 2G1M
Fe in 2G19
Fe in 2G14
Fe in 2G12
Fe in 2G11
Fe in 2G10
Fe in 2G0Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy