Atomistry » Chlorine » PDB 7h8y-7i17 » 7h98
Atomistry »
  Chlorine »
    PDB 7h8y-7i17 »
      7h98 »

Chlorine in PDB 7h98: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)

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 Z271099378 (CHIKV_MACB-X1402):
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 Z271099378 (CHIKV_MACB-X1402), PDB code: 7h98 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) 75.78 / 1.54
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.499, 87.499, 85.789, 90, 90, 120
R / Rfree (%) 18.9 / 22.5

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 Z271099378 (CHIKV_MACB-X1402) (pdb code 7h98). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 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 Z271099378 (CHIKV_MACB-X1402), PDB code: 7h98:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 1 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.3
occ:1.00
 O A:HOH357 3.3 20.9 0.5
N A:GLY112 3.3 26.9 1.0
S A:DMS206 3.5 58.4 1.0
N A:TYR114 3.5 24.9 1.0
O A:DMS206 3.6 49.3 1.0
CB A:TYR114 3.7 23.8 1.0
CA A:GLY112 3.7 28.8 1.0
N A:VAL113 3.7 29.5 1.0
N A:THR111 3.9 22.4 1.0
CA A:SER110 3.9 19.9 1.0
C A:GLY112 3.9 28.3 1.0
N A:SER110 3.9 19.6 1.0
C1 A:DMS206 3.9 60.9 1.0
C A:SER110 4.1 22.1 1.0
CG A:TYR114 4.1 21.4 1.0
CA A:TYR114 4.2 23.8 1.0
O A:HOH418 4.2 40.1 0.7
C A:THR111 4.5 25.9 1.0
C A:VAL113 4.5 29.1 1.0
CD2 A:TYR114 4.6 21.2 1.0
O A:GLY112 4.6 26.5 1.0
CG2 A:VAL113 4.6 32.8 1.0
CA A:VAL113 4.7 29.0 1.0
CD1 A:TYR114 4.8 24.6 1.0
CA A:THR111 4.8 23.5 1.0
C1 A:DMS202 4.9 43.2 1.0
C A:TYR114 4.9 22.7 1.0
O A:SER110 4.9 24.6 1.0

Chlorine binding site 2 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 2 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:35.6
occ:0.65
 O A:HOH385 2.8 30.6 0.7
O A:HOH334 3.2 24.6 1.0
N A:ARG144 3.5 27.9 0.7
C2 A:DMS206 3.6 56.7 1.0
CA A:CYS143 3.7 25.2 1.0
CB A:CYS143 3.8 25.6 1.0
C A:CYS143 4.1 25.9 1.0
CB A:ARG144 4.1 32.4 0.7
C5 A:GVH211 4.2 21.9 0.7
CE3 A:TRP148 4.4 28.6 1.0
CA A:ARG144 4.5 29.9 0.7
C4 A:GVH211 4.6 21.6 0.7
O A:TYR142 4.7 20.5 1.0
O A:DMS203 4.7 65.2 1.0
CZ3 A:TRP148 4.7 27.1 1.0
OG1 A:THR111 4.7 21.8 1.0
N A:CYS143 4.9 22.6 1.0
O A:HOH471 5.0 37.9 0.7

Chlorine binding site 3 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 3 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:52.0
occ:1.00
 O B:HOH432 2.7 47.8 0.7
N A:ASP10 3.3 23.9 1.0
CB A:MET9 3.6 28.7 1.0
CA A:MET9 3.7 22.6 1.0
CB A:ASP10 3.9 25.4 1.0
C3 A:GVH212 3.9 43.8 0.7
C20 A:GVH212 4.0 43.6 0.7
OH B:TYR38 4.0 47.1 1.0
C A:MET9 4.1 23.9 1.0
CB B:PRO42 4.1 30.2 1.0
C4 A:GVH212 4.2 44.7 0.7
CA A:ASP10 4.2 23.9 1.0
C2 A:GVH212 4.3 45.3 0.7
C8 A:GVH212 4.4 41.1 0.7
O A:HOH325 4.6 25.0 0.7
N7 A:GVH212 4.6 43.3 0.7
CZ B:TYR38 4.7 38.6 1.0
C5 A:GVH212 4.8 43.0 0.7
CG B:PRO42 4.9 32.2 1.0
CG A:MET9 4.9 26.6 1.0
CE A:MET9 4.9 31.4 1.0
N1 A:GVH212 5.0 44.9 0.7
O B:HOH360 5.0 25.1 0.7

Chlorine binding site 4 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 4 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:22.2
occ:1.00
 O B:HOH364 3.0 21.4 0.7
N B:GLY112 3.3 22.5 1.0
N B:TYR114 3.5 21.5 1.0
O B:HOH390 3.5 60.2 0.7
CB B:TYR114 3.6 19.8 1.0
CA B:GLY112 3.7 22.6 1.0
N B:VAL113 3.7 24.1 1.0
O B:HOH380 3.7 33.8 0.7
C B:GLY112 3.8 24.4 1.0
N B:THR111 3.9 20.7 1.0
CA B:SER110 3.9 18.9 1.0
N B:SER110 4.0 20.4 1.0
C B:SER110 4.1 20.8 1.0
C1 B:DMS201 4.1 50.1 1.0
CA B:TYR114 4.1 22.2 1.0
CG B:TYR114 4.2 19.4 1.0
O B:HOH391 4.3 37.1 0.7
O B:HOH388 4.3 69.0 0.7
C B:THR111 4.4 23.7 1.0
C B:VAL113 4.5 24.8 1.0
O B:GLY112 4.5 25.1 1.0
CG2 B:VAL113 4.6 27.7 1.0
CD2 B:TYR114 4.6 19.6 1.0
CA B:VAL113 4.6 25.7 1.0
CD1 B:TYR114 4.8 19.8 1.0
CA B:THR111 4.8 22.4 1.0
C B:TYR114 4.9 21.6 1.0
O B:SER110 4.9 21.6 1.0

Chlorine binding site 5 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 5 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:54.7
occ:0.65
 CA B:CYS143 3.4 35.2 1.0
O B:HOH325 3.4 22.0 0.7
N B:ARG144 3.5 40.9 0.7
CB B:CYS143 3.5 37.2 1.0
O B:HOH424 3.7 37.5 0.7
CE3 B:TRP148 3.8 30.5 1.0
C B:CYS143 4.0 37.9 1.0
CZ3 B:TRP148 4.2 29.8 1.0
C5 B:GVH205 4.2 24.9 0.7
O B:DMS202 4.3 77.6 1.0
O B:TYR142 4.6 32.2 1.0
CB B:ARG144 4.6 47.0 0.7
CA B:ARG144 4.6 43.6 0.7
CD2 B:TRP148 4.6 34.9 1.0
N B:CYS143 4.7 32.0 1.0
OG1 B:THR111 4.7 22.7 1.0
C4 B:GVH205 4.9 24.1 0.7
N B:ASP145 4.9 44.3 1.0

Chlorine binding site 6 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 6 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.6
occ:1.00
 O C:HOH388 3.0 26.8 0.7
N C:GLY112 3.4 38.3 0.7
CB C:TYR114 3.4 36.6 1.0
S C:DMS201 3.7 117.3 1.0
N C:TYR114 3.8 40.6 1.0
C2 C:DMS201 3.8 111.2 1.0
CA C:GLY112 3.8 41.6 0.7
N C:THR111 3.8 28.2 1.0
N C:SER110 4.0 24.4 1.0
CG C:TYR114 4.1 38.0 1.0
CA C:SER110 4.1 24.2 1.0
O C:DMS201 4.1 106.8 1.0
C C:GLY112 4.1 42.6 0.7
N C:VAL113 4.2 44.6 0.7
CA C:TYR114 4.2 36.9 1.0
C2 C:DMS204 4.2 110.9 0.7
C C:SER110 4.2 26.2 1.0
S C:DMS204 4.4 113.8 0.7
CG2 C:VAL113 4.5 50.4 0.7
C C:THR111 4.5 38.3 1.0
CD2 C:TYR114 4.5 43.0 1.0
O C:DMS204 4.7 112.0 0.7
CD1 C:TYR114 4.8 42.7 1.0
CA C:THR111 4.8 32.9 1.0
O C:HOH417 4.8 55.0 0.7
C C:VAL113 4.9 42.9 0.7
O C:GLY112 4.9 43.2 0.7
CB C:ALA22 4.9 27.4 1.0
C C:TYR114 4.9 34.1 1.0

Chlorine binding site 7 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 7 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:51.1
occ:1.00
 O D:HOH326 3.4 24.8 0.7
CG D:ARG144 3.4 39.0 0.3
N D:ARG144 3.5 34.7 0.4
N D:ARG144 3.6 36.1 0.3
CA D:CYS143 3.7 33.7 1.0
C1 D:DMS201 3.7 70.8 1.0
NE D:ARG144 3.8 38.2 0.3
CB D:CYS143 3.9 36.6 1.0
C20 D:GVH208 4.1 25.4 0.7
C D:CYS143 4.1 34.8 1.0
CB D:ARG144 4.2 36.4 0.4
CD D:ARG144 4.2 39.1 0.3
CE3 D:TRP148 4.3 49.3 1.0
C8 D:GVH208 4.4 26.7 0.7
CA D:ARG144 4.5 36.7 0.4
CB D:ARG144 4.5 39.0 0.3
CA D:ARG144 4.6 38.6 0.3
CZ3 D:TRP148 4.6 48.5 1.0
O D:TYR142 4.7 29.0 1.0
O D:HOH415 4.8 39.4 0.7
CZ D:ARG144 4.8 37.3 0.3
N D:CYS143 4.9 31.7 1.0
NH2 D:ARG144 4.9 38.5 0.3
OG1 D:THR111 5.0 30.0 1.0

Chlorine binding site 8 out of 8 in 7h98

Go back to Chlorine Binding Sites List in 7h98
Chlorine binding site 8 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z271099378 (CHIKV_MACB-X1402)


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 Z271099378 (CHIKV_MACB-X1402) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:28.9
occ:1.00
 N D:GLY112 3.3 30.0 1.0
C2 D:DMS201 3.5 66.0 1.0
O D:HOH349 3.5 20.0 0.7
N D:TYR114 3.6 25.9 1.0
S D:DMS201 3.7 73.0 1.0
CB D:TYR114 3.7 23.1 1.0
CA D:GLY112 3.7 32.4 1.0
N D:VAL113 3.8 29.3 1.0
CA D:SER110 3.9 23.9 1.0
C2 D:DMS204 3.9 59.8 0.7
N D:THR111 3.9 26.9 1.0
C D:GLY112 3.9 30.5 1.0
N D:SER110 3.9 22.1 1.0
C D:SER110 4.1 29.1 1.0
CA D:TYR114 4.2 24.0 1.0
CG D:TYR114 4.2 21.1 1.0
O D:DMS201 4.2 75.9 1.0
C1 D:DMS204 4.3 61.2 0.7
C D:THR111 4.5 31.1 1.0
O D:HOH401 4.6 51.9 0.7
CG2 D:VAL113 4.6 33.4 1.0
C D:VAL113 4.6 28.8 1.0
O D:GLY112 4.6 32.3 1.0
CD2 D:TYR114 4.7 21.8 1.0
CA D:VAL113 4.7 29.0 1.0
CD1 D:TYR114 4.8 23.4 1.0
CA D:THR111 4.8 30.1 1.0
S D:DMS204 4.9 60.1 0.7
C D:TYR114 4.9 26.8 1.0
O D:SER110 5.0 26.2 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 02:45:17 2025

Last articles

Mn in 7LF1
Mn in 7LJG
Mn in 7LEZ
Mn in 7LEY
Mn in 7L3V
Mn in 7LAF
Mn in 7L3M
Mn in 7L6R
Mn in 7L36
Mn in 7KTM
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy