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Chlorine in PDB 7h86: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)

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 Z56968535 (CHIKV_MACB-X1131):
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 Z56968535 (CHIKV_MACB-X1131), PDB code: 7h86 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) 75.37 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.031, 87.031, 85.118, 90, 90, 120
R / Rfree (%) 19.2 / 22.7

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 Z56968535 (CHIKV_MACB-X1131) (pdb code 7h86). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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 Z56968535 (CHIKV_MACB-X1131), PDB code: 7h86:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7h86

Go back to Chlorine Binding Sites List in 7h86
Chlorine binding site 1 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)


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 Z56968535 (CHIKV_MACB-X1131) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:21.5
occ:1.00
 O A:HOH385 3.1 22.3 1.0
C03 A:XJJ208 3.2 23.3 0.6
N A:GLY112 3.2 25.5 0.6
O A:DMS204 3.4 36.5 0.6
N A:TYR114 3.5 25.3 1.0
CA A:GLY112 3.6 25.6 0.6
CB A:TYR114 3.7 23.0 1.0
N A:VAL113 3.7 27.7 0.6
N A:THR111 3.7 24.4 1.0
S A:DMS204 3.8 42.4 0.6
O A:HOH427 3.8 33.6 1.0
N A:SER110 3.8 21.1 1.0
CA A:SER110 3.8 21.5 1.0
C A:GLY112 3.8 25.4 0.6
C A:SER110 4.0 23.2 1.0
N04 A:XJJ208 4.0 25.0 0.6
CA A:TYR114 4.1 24.8 1.0
CG2 A:VAL113 4.2 30.4 0.6
C02 A:XJJ208 4.3 25.9 0.6
CG A:TYR114 4.3 23.5 1.0
O01 A:XJJ208 4.3 29.9 0.6
C A:THR111 4.4 27.1 1.0
C A:VAL113 4.5 28.0 0.6
C1 A:DMS204 4.5 44.4 0.6
O A:GLY112 4.5 22.5 0.6
CA A:VAL113 4.6 28.6 0.6
CA A:THR111 4.7 23.8 1.0
C A:TYR114 4.8 21.6 1.0
CD2 A:TYR114 4.8 20.9 1.0
C A:LEU109 4.9 19.4 1.0
O A:SER110 4.9 26.0 1.0
CD1 A:TYR114 4.9 22.3 1.0
CB A:VAL113 5.0 29.7 0.6

Chlorine binding site 2 out of 4 in 7h86

Go back to Chlorine Binding Sites List in 7h86
Chlorine binding site 2 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)


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 Z56968535 (CHIKV_MACB-X1131) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:24.0
occ:1.00
 O B:HOH350 3.1 25.4 1.0
C03 B:XJJ202 3.2 27.1 0.6
N B:GLY112 3.2 27.0 1.0
N B:TYR114 3.4 28.0 1.0
O B:HOH386 3.4 33.7 0.6
N B:VAL113 3.7 30.2 1.0
CA B:GLY112 3.7 30.2 1.0
CB B:TYR114 3.7 25.6 1.0
N B:THR111 3.8 27.6 1.0
O B:HOH398 3.8 32.2 0.6
CA B:SER110 3.8 23.3 1.0
C B:GLY112 3.8 27.9 1.0
N B:SER110 3.8 24.0 1.0
N04 B:XJJ202 3.9 26.9 0.6
C B:SER110 4.0 27.3 1.0
CA B:TYR114 4.1 28.3 1.0
CG B:TYR114 4.3 24.6 1.0
C B:THR111 4.4 27.3 1.0
C02 B:XJJ202 4.4 29.7 0.6
CG2 B:VAL113 4.4 35.0 1.0
C B:VAL113 4.4 31.8 1.0
O01 B:XJJ202 4.5 34.5 0.6
O B:GLY112 4.5 28.7 1.0
CA B:VAL113 4.5 32.2 1.0
CA B:THR111 4.7 25.1 1.0
CD2 B:TYR114 4.8 21.9 1.0
O B:SER110 4.8 29.3 1.0
C B:TYR114 4.8 27.0 1.0
CD1 B:TYR114 4.9 24.0 1.0
C B:LEU109 5.0 22.7 1.0
N B:SER115 5.0 25.4 1.0

Chlorine binding site 3 out of 4 in 7h86

Go back to Chlorine Binding Sites List in 7h86
Chlorine binding site 3 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)


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 Z56968535 (CHIKV_MACB-X1131) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:39.2
occ:1.00
 O C:HOH359 2.9 33.2 1.0
N C:GLY112 3.4 40.5 1.0
O C:DMS201 3.5 102.8 1.0
CB C:TYR114 3.6 38.7 1.0
N C:THR111 3.7 30.3 1.0
N C:TYR114 3.8 40.0 1.0
N C:SER110 3.8 27.0 1.0
CA C:SER110 3.9 27.5 1.0
CA C:GLY112 3.9 42.6 1.0
N C:VAL113 4.0 47.6 1.0
C C:SER110 4.1 31.3 1.0
O C:DMS203 4.1 84.5 0.6
S C:DMS201 4.1 124.2 1.0
CG C:TYR114 4.2 38.4 1.0
C C:GLY112 4.2 42.8 1.0
CA C:TYR114 4.3 40.9 1.0
CG2 C:VAL113 4.3 56.4 1.0
C C:THR111 4.5 37.6 1.0
C2 C:DMS201 4.5 125.7 1.0
CD2 C:TYR114 4.6 42.5 1.0
CA C:THR111 4.7 33.0 1.0
C C:VAL113 4.8 44.7 1.0
C C:LEU109 4.8 27.8 1.0
CD1 C:TYR114 4.9 46.0 1.0
CA C:VAL113 4.9 53.2 1.0
S C:DMS203 4.9 89.9 0.6
O C:GLY112 5.0 44.9 1.0
CB C:ALA22 5.0 36.5 1.0

Chlorine binding site 4 out of 4 in 7h86

Go back to Chlorine Binding Sites List in 7h86
Chlorine binding site 4 out of 4 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56968535 (CHIKV_MACB-X1131)


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 Z56968535 (CHIKV_MACB-X1131) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:26.2
occ:1.00
 N07 D:XJJ205 3.1 28.7 0.6
O D:HOH349 3.2 25.1 1.0
N D:GLY112 3.2 31.9 1.0
C2 D:DMS201 3.5 47.0 0.6
N D:TYR114 3.5 28.0 1.0
CA D:GLY112 3.6 34.7 1.0
N D:VAL113 3.7 34.0 1.0
CB D:TYR114 3.7 27.0 1.0
N D:SER110 3.7 25.7 1.0
CA D:SER110 3.7 26.8 1.0
N D:THR111 3.8 29.4 1.0
C D:GLY112 3.8 33.9 1.0
S D:DMS201 3.8 50.5 0.6
C06 D:XJJ205 3.8 26.4 0.6
C D:SER110 3.9 32.0 1.0
C02 D:XJJ205 4.0 29.5 0.6
O D:HOH368 4.0 41.8 1.0
O D:DMS201 4.0 50.5 0.6
O01 D:XJJ205 4.1 31.9 0.6
CA D:TYR114 4.1 27.1 1.0
CG D:TYR114 4.2 25.9 1.0
CG2 D:VAL113 4.3 36.7 1.0
C D:THR111 4.4 35.7 1.0
C D:VAL113 4.4 28.4 1.0
O D:GLY112 4.5 34.9 1.0
CA D:VAL113 4.6 32.3 1.0
CA D:THR111 4.7 34.1 1.0
CD2 D:TYR114 4.7 25.6 1.0
C D:TYR114 4.8 29.3 1.0
C D:LEU109 4.8 27.1 1.0
O D:SER110 4.8 28.8 1.0
CD1 D:TYR114 4.8 27.5 1.0
N D:SER115 5.0 27.4 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 02:29:48 2025

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