Chlorine in PDB 7h76: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198194396 (CHIKV_MACB-X0543)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z198194396 (CHIKV_MACB-X0543)

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 Z198194396 (CHIKV_MACB-X0543):
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 Z198194396 (CHIKV_MACB-X0543), PDB code: 7h76 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) 56.79 / 1.40
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.411, 87.411, 85.675, 90, 90, 120
R / Rfree (%) 18 / 20.7

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 Z198194396 (CHIKV_MACB-X0543) (pdb code 7h76). 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 Z198194396 (CHIKV_MACB-X0543), PDB code: 7h76:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:22.4
occ:1.00
 O A:HOH403 3.2 20.1 0.7
C2 A:DMS205 3.3 59.1 0.7
N A:GLY112 3.3 22.9 1.0
C2 A:DMS202 3.4 36.5 0.7
N A:TYR114 3.5 21.1 1.0
CB A:TYR114 3.7 19.0 1.0
N A:VAL113 3.7 25.4 1.0
CA A:GLY112 3.8 23.0 1.0
O A:DMS205 3.8 54.1 0.7
N A:THR111 3.8 18.9 1.0
CA A:SER110 3.9 17.5 1.0
C A:GLY112 3.9 20.9 1.0
N A:SER110 3.9 17.1 1.0
O A:HOH416 4.0 36.3 0.7
C A:SER110 4.1 19.6 1.0
CA A:TYR114 4.2 20.2 1.0
CG A:TYR114 4.2 19.8 1.0
S A:DMS205 4.3 64.5 0.7
C A:THR111 4.5 23.5 1.0
C A:VAL113 4.5 25.7 1.0
CG2 A:VAL113 4.5 31.0 1.0
O A:GLY112 4.6 23.5 1.0
CA A:VAL113 4.6 27.3 1.0
CD2 A:TYR114 4.7 19.8 1.0
CA A:THR111 4.8 19.4 1.0
S A:DMS202 4.8 33.9 0.7
CD1 A:TYR114 4.8 19.0 1.0
C A:TYR114 4.9 18.4 1.0
O A:SER110 4.9 20.4 1.0
O A:HOH382 5.0 30.2 0.7

Chlorine binding site 2 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:40.5
occ:0.70
 O B:HOH404 2.8 27.4 0.7
O1 B:K2M206 3.1 31.9 0.7
N A:ASP10 3.1 22.0 1.0
CB A:MET9 3.2 29.8 1.0
CA A:MET9 3.6 22.8 1.0
CB A:ASP10 3.8 25.1 1.0
OH B:TYR38 3.9 31.6 1.0
C A:MET9 3.9 21.6 1.0
C3 B:K2M206 3.9 32.4 0.7
CB B:PRO42 4.0 22.9 1.0
CA A:ASP10 4.1 22.2 1.0
C5 B:K2M206 4.1 31.3 0.7
CE A:MET9 4.2 30.1 1.0
O A:HOH442 4.3 39.4 0.7
CG A:MET9 4.4 27.3 1.0
O A:HOH350 4.5 31.2 0.7
N2 B:K2M206 4.6 31.4 0.7
CG B:PRO42 4.6 24.9 1.0
O A:ASP10 4.7 20.7 1.0
CZ B:TYR38 4.7 28.2 1.0
SD A:MET9 4.9 29.5 1.0
C A:ASP10 4.9 19.6 1.0

Chlorine binding site 3 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:45.1
occ:1.00
 N B:ARG144 3.0 40.5 0.7
O B:HOH398 3.1 35.7 0.7
C1 B:DMS203 3.6 60.4 1.0
N B:ASP145 3.6 44.2 0.7
CB B:CYS143 3.7 33.9 1.0
CA B:CYS143 3.8 31.3 1.0
C B:CYS143 3.8 34.4 1.0
CE3 B:TRP148 3.9 29.6 1.0
CA B:ARG144 3.9 45.8 0.7
O B:DMS203 3.9 59.5 1.0
CB B:ARG144 4.0 51.3 0.7
CD2 B:TRP148 4.3 32.2 1.0
CB B:ASP145 4.3 46.7 0.7
C B:ARG144 4.3 45.4 0.7
S B:DMS203 4.3 64.0 1.0
CB B:TRP148 4.5 34.3 1.0
CZ3 B:TRP148 4.5 29.2 1.0
CG B:TRP148 4.5 33.7 1.0
CA B:ASP145 4.6 46.1 0.7
CG B:ARG144 4.6 56.3 0.7
O B:HOH316 4.8 24.9 0.7
O B:HOH418 4.9 26.9 0.7

Chlorine binding site 4 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.3
occ:1.00
 O B:HOH354 3.1 23.8 0.7
N B:GLY112 3.3 22.1 1.0
N B:TYR114 3.5 19.7 1.0
CA B:GLY112 3.6 23.2 1.0
S B:DMS201 3.6 103.4 0.7
CB B:TYR114 3.6 17.5 1.0
N B:VAL113 3.7 20.8 1.0
O B:DMS201 3.8 99.3 0.7
C B:GLY112 3.8 20.8 1.0
N B:THR111 3.8 19.5 1.0
CA B:SER110 3.9 18.0 1.0
N B:SER110 4.0 17.1 1.0
C B:SER110 4.1 20.6 1.0
CA B:TYR114 4.1 19.2 1.0
CG B:TYR114 4.1 16.3 1.0
C1 B:DMS201 4.2 96.5 0.7
O B:HOH399 4.3 24.1 0.7
C B:THR111 4.4 22.6 1.0
C B:VAL113 4.5 25.2 1.0
O B:GLY112 4.5 22.5 1.0
CA B:VAL113 4.6 23.9 1.0
CG2 B:VAL113 4.6 27.5 1.0
CD2 B:TYR114 4.7 18.0 1.0
C1 B:DMS202 4.7 42.4 1.0
O B:HOH364 4.7 35.3 0.7
CA B:THR111 4.8 20.1 1.0
CD1 B:TYR114 4.8 16.9 1.0
O B:SER110 4.8 19.6 1.0
C B:TYR114 4.8 19.1 1.0
C2 B:DMS202 4.9 51.8 1.0

Chlorine binding site 5 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:29.0
occ:1.00
 O C:HOH384 3.3 22.4 0.7
N C:GLY112 3.3 28.6 1.0
CB C:TYR114 3.5 30.3 1.0
N C:TYR114 3.6 31.6 1.0
CA C:GLY112 3.8 30.1 1.0
N C:THR111 3.9 23.6 1.0
N C:VAL113 4.0 35.1 0.7
O C:HOH416 4.0 35.6 0.7
N C:SER110 4.0 20.8 1.0
CA C:SER110 4.0 19.8 1.0
C C:GLY112 4.1 32.6 1.0
CG C:TYR114 4.1 31.2 1.0
O C:DMS201 4.1 88.9 0.7
CA C:TYR114 4.1 30.4 1.0
CG2 C:VAL113 4.2 42.3 0.7
C2 C:DMS201 4.2 94.1 0.7
C C:SER110 4.2 22.0 1.0
O C:DMS204 4.2 77.2 0.7
S C:DMS201 4.4 94.0 0.7
C C:THR111 4.5 26.7 1.0
CD2 C:TYR114 4.6 34.6 1.0
C C:VAL113 4.7 36.5 0.7
CA C:VAL113 4.8 38.8 0.7
CA C:THR111 4.8 24.1 1.0
CD1 C:TYR114 4.8 35.8 1.0
O C:GLY112 4.8 34.3 1.0
C C:TYR114 4.9 28.9 1.0

Chlorine binding site 6 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:46.0
occ:1.00
 N D:ARG144 3.2 35.9 0.7
CB D:CYS143 3.6 29.6 1.0
N D:ASP145 3.8 39.4 0.7
CB D:ASP145 3.9 41.3 0.7
CA D:CYS143 3.9 29.6 1.0
CE3 D:TRP148 4.0 34.0 1.0
C D:ARG144 4.0 42.6 0.7
C D:CYS143 4.0 32.4 1.0
CA D:ARG144 4.1 40.6 0.7
CB D:TRP148 4.2 31.4 1.0
CD2 D:TRP148 4.2 35.3 1.0
CG D:TRP148 4.3 36.0 1.0
O D:HOH404 4.4 42.0 0.7
CA D:ASP145 4.4 40.4 0.7
CB D:ARG144 4.5 44.6 0.7
O D:ARG144 4.7 47.9 0.7
CZ3 D:TRP148 4.7 35.1 1.0
O D:HOH322 4.8 23.3 0.7
SG D:CYS143 4.9 31.3 1.0

Chlorine binding site 7 out of 7 in 7h76

Go back to Chlorine Binding Sites List in 7h76
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 Z198194396 (CHIKV_MACB-X0543)


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 Z198194396 (CHIKV_MACB-X0543) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:23.7
occ:1.00
 N D:GLY112 3.3 25.2 1.0
O D:HOH349 3.3 19.0 0.7
C2 D:DMS201 3.3 128.6 0.7
N D:TYR114 3.5 22.6 1.0
CB D:TYR114 3.7 19.9 1.0
CA D:GLY112 3.7 30.1 1.0
N D:VAL113 3.8 26.6 1.0
N D:THR111 3.8 23.1 1.0
CA D:SER110 3.8 19.3 1.0
S D:DMS201 3.8 131.4 0.7
N D:SER110 3.9 18.5 1.0
C2 D:DMS204 3.9 50.4 1.0
C D:GLY112 3.9 29.2 1.0
O D:HOH377 3.9 30.7 0.7
C D:SER110 4.0 23.9 1.0
CA D:TYR114 4.2 20.1 1.0
CG D:TYR114 4.2 17.8 1.0
C D:THR111 4.4 29.4 1.0
O D:DMS201 4.4 128.8 0.7
C D:VAL113 4.6 24.2 1.0
CG2 D:VAL113 4.6 31.8 1.0
O D:GLY112 4.6 27.5 1.0
CD2 D:TYR114 4.7 19.1 1.0
C1 D:DMS204 4.7 52.2 1.0
CA D:THR111 4.7 24.7 1.0
CA D:VAL113 4.7 26.9 1.0
CD1 D:TYR114 4.8 19.6 1.0
C D:TYR114 4.9 21.6 1.0
O D:SER110 4.9 21.7 1.0
C D:LEU109 5.0 18.8 1.0
S D:DMS204 5.0 52.4 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: Mon Jul 29 22:21:43 2024

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