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Chlorine in PDB 7h83: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741982125 (CHIKV_MACB-X1118)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741982125 (CHIKV_MACB-X1118)

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 Z1741982125 (CHIKV_MACB-X1118):
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 Z1741982125 (CHIKV_MACB-X1118), PDB code: 7h83 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) 56.62 / 1.45
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.214, 87.214, 85.328, 90, 90, 120
R / Rfree (%) 17.2 / 19.9

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 Z1741982125 (CHIKV_MACB-X1118) (pdb code 7h83). 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 Z1741982125 (CHIKV_MACB-X1118), PDB code: 7h83:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7h83

Go back to Chlorine Binding Sites List in 7h83
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 Z1741982125 (CHIKV_MACB-X1118)


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 Z1741982125 (CHIKV_MACB-X1118) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:19.6
occ:1.00
 O A:HOH521 3.2 30.7 0.7
N A:GLY112 3.3 22.8 1.0
O A:HOH408 3.4 16.2 0.7
C2 A:DMS202 3.4 37.1 0.7
N A:TYR114 3.5 20.3 1.0
CB A:TYR114 3.7 16.6 1.0
CA A:GLY112 3.7 23.2 1.0
N A:VAL113 3.7 24.2 0.7
N A:THR111 3.8 18.5 1.0
CA A:SER110 3.8 16.3 1.0
N A:SER110 3.8 15.7 1.0
C A:GLY112 3.9 21.9 1.0
O A:HOH418 3.9 28.4 0.7
C A:SER110 4.0 18.2 1.0
O A:HOH448 4.1 34.8 0.7
CA A:TYR114 4.1 19.0 1.0
CG A:TYR114 4.2 16.9 1.0
CG2 A:VAL113 4.2 25.8 0.7
C A:THR111 4.4 21.9 1.0
C A:VAL113 4.5 23.3 0.7
CD2 A:TYR114 4.6 17.7 1.0
O A:GLY112 4.6 22.6 1.0
CA A:VAL113 4.6 24.4 0.7
CA A:THR111 4.8 19.2 1.0
CD1 A:TYR114 4.8 17.1 1.0
S A:DMS202 4.8 37.2 0.7
C A:TYR114 4.9 16.8 1.0
O A:SER110 4.9 19.5 1.0
C A:LEU109 5.0 15.6 1.0

Chlorine binding site 2 out of 4 in 7h83

Go back to Chlorine Binding Sites List in 7h83
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 Z1741982125 (CHIKV_MACB-X1118)


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 Z1741982125 (CHIKV_MACB-X1118) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:17.5
occ:1.00
 N B:GLY112 3.3 21.0 0.7
O B:HOH360 3.3 16.0 0.5
N B:TYR114 3.4 19.4 1.0
CA B:GLY112 3.6 21.9 0.7
CB B:TYR114 3.6 15.9 1.0
N B:VAL113 3.7 22.1 0.7
C B:GLY112 3.8 21.6 0.7
CA B:SER110 3.8 15.1 1.0
N B:THR111 3.8 17.7 1.0
N B:SER110 3.9 15.0 1.0
C B:SER110 4.1 17.5 1.0
CA B:TYR114 4.1 18.9 1.0
CG B:TYR114 4.1 16.3 1.0
O B:HOH412 4.4 32.6 0.7
C B:THR111 4.4 21.6 1.0
C B:VAL113 4.5 23.3 0.7
O B:GLY112 4.5 21.9 0.7
CG2 B:VAL113 4.5 25.8 0.7
CD2 B:TYR114 4.6 16.9 1.0
CA B:VAL113 4.6 23.7 0.7
CD1 B:TYR114 4.7 16.9 1.0
CA B:THR111 4.8 18.6 1.0
C B:TYR114 4.8 16.9 1.0
O B:HOH384 4.8 21.9 0.7
O B:SER110 4.8 18.8 1.0
O B:HOH398 4.9 34.3 0.7
N B:SER115 4.9 17.8 1.0

Chlorine binding site 3 out of 4 in 7h83

Go back to Chlorine Binding Sites List in 7h83
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 Z1741982125 (CHIKV_MACB-X1118)


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 Z1741982125 (CHIKV_MACB-X1118) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:33.4
occ:1.00
 O C:HOH401 3.3 24.6 0.7
N C:GLY112 3.3 28.2 1.0
CB C:TYR114 3.3 34.0 1.0
N C:TYR114 3.6 35.2 1.0
CA C:GLY112 3.8 35.2 1.0
N C:THR111 3.9 23.1 1.0
CG C:TYR114 3.9 35.2 1.0
N C:SER110 3.9 20.1 1.0
CA C:SER110 4.0 19.5 1.0
CA C:TYR114 4.1 33.0 1.0
N C:VAL113 4.1 42.1 1.0
C C:GLY112 4.2 37.7 1.0
C C:SER110 4.2 21.9 1.0
CD2 C:TYR114 4.4 35.2 1.0
C C:THR111 4.4 28.8 1.0
O C:HOH376 4.5 41.6 0.7
C2 C:DMS203 4.5 88.9 0.7
CG2 C:VAL113 4.6 52.5 1.0
CD1 C:TYR114 4.6 39.6 1.0
C C:VAL113 4.7 40.5 1.0
CA C:THR111 4.8 23.7 1.0
C C:TYR114 4.9 29.7 1.0
CA C:VAL113 4.9 47.9 1.0
O C:GLY112 5.0 40.5 1.0
CB C:ALA22 5.0 26.6 1.0

Chlorine binding site 4 out of 4 in 7h83

Go back to Chlorine Binding Sites List in 7h83
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 Z1741982125 (CHIKV_MACB-X1118)


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 Z1741982125 (CHIKV_MACB-X1118) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:21.6
occ:1.00
 O D:HOH376 3.2 18.6 0.7
N D:GLY112 3.3 25.9 1.0
N D:TYR114 3.5 24.5 1.0
CA D:GLY112 3.6 29.2 1.0
CB D:TYR114 3.6 20.1 1.0
N D:THR111 3.7 22.0 1.0
N D:VAL113 3.8 27.4 1.0
N D:SER110 3.8 18.2 1.0
CA D:SER110 3.8 19.4 1.0
C D:GLY112 3.8 27.2 1.0
C D:SER110 4.0 23.1 1.0
CA D:TYR114 4.1 20.9 1.0
CG D:TYR114 4.1 18.4 1.0
C2 D:DMS202 4.2 51.6 0.7
O D:HOH387 4.2 36.3 0.7
C D:THR111 4.4 28.4 1.0
C D:VAL113 4.5 24.7 1.0
O D:GLY112 4.6 26.8 1.0
CG2 D:VAL113 4.6 31.4 1.0
CD2 D:TYR114 4.6 17.8 1.0
C1 D:DMS202 4.7 53.5 0.7
CA D:THR111 4.7 23.8 1.0
CA D:VAL113 4.7 26.9 1.0
CD1 D:TYR114 4.8 19.5 1.0
O D:HOH412 4.8 35.6 0.7
C D:TYR114 4.9 22.2 1.0
O D:SER110 4.9 21.1 1.0
C D:LEU109 4.9 18.4 1.0
N D:SER115 5.0 21.0 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 02:28:50 2025

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