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Chlorine in PDB 7h93: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56889474 (CHIKV_MACB-X1365)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56889474 (CHIKV_MACB-X1365)

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 Z56889474 (CHIKV_MACB-X1365):
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 Z56889474 (CHIKV_MACB-X1365), PDB code: 7h93 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) 56.84 / 1.44
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.529, 87.529, 85.691, 90, 90, 120
R / Rfree (%) 18.9 / 22.3

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 Z56889474 (CHIKV_MACB-X1365) (pdb code 7h93). 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 Z56889474 (CHIKV_MACB-X1365), PDB code: 7h93:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:22.4
occ:1.00
 O A:HOH377 3.2 17.9 0.6
N A:GLY112 3.3 22.8 1.0
N1 A:URA208 3.4 27.9 0.6
O A:DMS204 3.5 50.4 1.0
N A:TYR114 3.6 22.8 1.0
CB A:TYR114 3.7 19.1 1.0
S A:DMS204 3.7 62.4 1.0
CA A:GLY112 3.7 24.0 1.0
N A:VAL113 3.8 26.2 1.0
N A:SER110 3.8 16.7 1.0
CA A:SER110 3.8 17.2 1.0
N A:THR111 3.8 20.1 1.0
C A:GLY112 3.9 23.7 1.0
O A:HOH358 4.0 30.6 0.6
C A:SER110 4.1 20.3 1.0
C6 A:URA208 4.1 25.6 0.6
C1 A:DMS204 4.1 59.1 1.0
C2 A:URA208 4.2 25.7 0.6
CA A:TYR114 4.2 19.7 1.0
CG A:TYR114 4.2 19.4 1.0
O2 A:URA208 4.2 27.7 0.6
C A:THR111 4.5 23.1 1.0
CG2 A:VAL113 4.5 30.8 1.0
C A:VAL113 4.5 26.5 1.0
O A:GLY112 4.6 23.7 1.0
CD2 A:TYR114 4.7 18.6 1.0
CA A:VAL113 4.7 27.9 1.0
CA A:THR111 4.8 19.9 1.0
CD1 A:TYR114 4.8 20.8 1.0
C A:TYR114 4.9 18.5 1.0
C A:LEU109 4.9 16.8 1.0
O A:SER110 4.9 20.4 1.0

Chlorine binding site 2 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:39.5
occ:1.00
 NZ A:LYS13 2.9 43.6 1.0
N A:ASP10 3.4 19.8 1.0
CE A:LYS13 3.5 42.5 1.0
OH B:TYR38 3.8 49.3 1.0
CB A:MET9 3.8 23.6 1.0
CB A:ASP10 3.8 21.5 1.0
CA A:MET9 3.9 20.4 1.0
CD A:LYS13 4.2 39.7 1.0
C A:MET9 4.2 19.4 1.0
NH2 A:ARG144 4.2 34.8 0.4
CA A:ASP10 4.3 19.4 1.0
CB B:PRO42 4.3 20.9 0.6
CZ B:TYR38 4.5 43.5 1.0
O A:HOH307 4.6 35.2 0.6
CZ A:ARG144 4.7 33.7 0.4
CE2 B:TYR38 4.9 36.6 1.0
NE A:ARG144 5.0 33.9 0.4

Chlorine binding site 3 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:44.8
occ:1.00
 N B:ARG144 3.1 45.0 0.6
O B:DMS203 3.3 88.8 0.6
N B:ASP145 3.5 50.4 0.6
CB B:CYS143 3.7 37.8 1.0
CA B:CYS143 3.8 36.1 1.0
S B:DMS203 3.8 89.0 0.6
C1 B:DMS203 3.9 88.8 0.6
C B:CYS143 3.9 42.7 1.0
CA B:ARG144 4.0 48.6 0.6
CB B:ASP145 4.1 52.5 0.6
CB B:ARG144 4.2 50.1 0.6
CE3 B:TRP148 4.2 34.3 1.0
C B:ARG144 4.2 50.2 0.6
CD2 B:TRP148 4.4 36.2 1.0
CA B:ASP145 4.4 51.3 0.6
CB B:TRP148 4.4 41.9 1.0
CG B:TRP148 4.5 42.5 1.0
CG B:ARG144 4.7 52.2 0.6
CZ3 B:TRP148 4.9 32.6 1.0
C2 B:DMS201 5.0 63.7 1.0

Chlorine binding site 4 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:21.0
occ:1.00
 N B:GLY112 3.3 23.3 1.0
O B:HOH359 3.4 19.4 0.6
N B:TYR114 3.5 20.6 1.0
CA B:GLY112 3.7 23.5 1.0
CB B:TYR114 3.7 17.8 1.0
N B:VAL113 3.7 23.7 1.0
O B:DMS201 3.8 68.6 1.0
N B:THR111 3.8 21.1 1.0
C B:GLY112 3.8 23.3 1.0
CA B:SER110 3.9 18.6 1.0
S B:DMS201 3.9 67.2 1.0
N B:SER110 3.9 18.4 1.0
C B:SER110 4.0 21.7 1.0
O B:HOH385 4.0 33.5 0.6
CA B:TYR114 4.2 20.1 1.0
CG B:TYR114 4.2 17.4 1.0
C B:THR111 4.4 25.0 1.0
C1 B:DMS202 4.4 60.9 0.6
C B:VAL113 4.5 24.5 1.0
O B:GLY112 4.5 23.4 1.0
CG2 B:VAL113 4.6 29.4 1.0
CA B:VAL113 4.6 23.9 1.0
CD2 B:TYR114 4.7 17.7 1.0
CA B:THR111 4.7 20.8 1.0
O B:HOH364 4.7 28.2 0.6
CD1 B:TYR114 4.8 18.3 1.0
O B:SER110 4.9 21.6 1.0
C B:TYR114 4.9 19.4 1.0

Chlorine binding site 5 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:35.3
occ:1.00
 O C:HOH342 3.0 19.7 0.5
N C:GLY112 3.4 33.7 1.0
CB C:TYR114 3.5 30.8 1.0
N C:TYR114 3.6 34.1 1.0
O C:DMS201 3.6 80.2 1.0
N C:THR111 3.9 25.4 1.0
N C:VAL113 3.9 44.8 1.0
CA C:GLY112 3.9 38.6 1.0
S C:DMS201 3.9 101.1 1.0
N C:SER110 4.0 22.2 1.0
CA C:SER110 4.1 21.2 1.0
O C:HOH391 4.1 35.1 0.6
CG C:TYR114 4.1 31.6 1.0
C C:GLY112 4.1 38.3 1.0
C2 C:DMS201 4.1 98.8 1.0
CA C:TYR114 4.1 32.4 1.0
C C:SER110 4.3 23.5 1.0
C2 C:DMS204 4.3 122.8 0.5
CG2 C:VAL113 4.4 48.7 1.0
C C:THR111 4.5 31.8 1.0
S C:DMS204 4.5 123.7 0.5
C C:VAL113 4.6 40.4 1.0
CD2 C:TYR114 4.6 30.7 1.0
O C:DMS204 4.6 122.2 0.5
CA C:VAL113 4.7 46.5 1.0
CD1 C:TYR114 4.8 33.7 1.0
CA C:THR111 4.8 26.8 1.0
O C:GLY112 4.8 39.2 1.0
C C:TYR114 4.9 31.1 1.0

Chlorine binding site 6 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:47.7
occ:1.00
 O D:HOH436 3.3 61.1 1.0
N D:ARG144 3.4 36.5 1.0
N D:ASP145 3.7 41.8 1.0
CB D:CYS143 3.8 32.7 1.0
CB D:ASP145 3.9 50.6 1.0
CB D:TRP148 3.9 36.7 1.0
CG D:TRP148 3.9 40.7 1.0
CD2 D:TRP148 4.0 41.3 1.0
CE3 D:TRP148 4.0 39.2 1.0
CA D:CYS143 4.1 30.9 1.0
C D:CYS143 4.2 33.0 1.0
CA D:ARG144 4.2 40.3 1.0
CB D:ARG144 4.4 46.1 1.0
C D:ARG144 4.4 41.9 1.0
CA D:ASP145 4.4 47.0 1.0
CD1 D:TRP148 4.7 44.5 1.0
CE2 D:TRP148 4.8 43.7 1.0
O D:HOH428 4.8 39.2 0.5
CZ3 D:TRP148 4.8 40.1 1.0

Chlorine binding site 7 out of 7 in 7h93

Go back to Chlorine Binding Sites List in 7h93
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 Z56889474 (CHIKV_MACB-X1365)


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 Z56889474 (CHIKV_MACB-X1365) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:24.6
occ:1.00
 O D:HOH377 3.1 17.7 0.5
N D:GLY112 3.4 27.7 1.0
N D:TYR114 3.6 23.2 1.0
C2 D:DMS201 3.7 31.4 0.5
CB D:TYR114 3.7 20.0 1.0
CA D:GLY112 3.7 29.1 1.0
S D:DMS201 3.8 33.8 0.5
N D:VAL113 3.8 26.7 1.0
N D:SER110 3.8 20.5 1.0
N D:THR111 3.8 23.8 1.0
CA D:SER110 3.9 21.8 1.0
C D:GLY112 3.9 29.7 1.0
O D:DMS201 4.0 33.5 0.5
C D:SER110 4.1 24.5 1.0
CG D:TYR114 4.2 18.6 1.0
CA D:TYR114 4.2 21.2 1.0
O D:HOH418 4.4 34.3 0.5
O D:HOH394 4.4 31.3 0.6
C D:THR111 4.5 30.1 1.0
C D:VAL113 4.6 24.3 1.0
C2 D:DMS204 4.6 45.6 0.5
C1 D:DMS204 4.6 46.7 0.5
CD2 D:TYR114 4.7 19.1 1.0
CG2 D:VAL113 4.7 34.0 1.0
O D:GLY112 4.7 28.9 1.0
CA D:VAL113 4.8 28.6 1.0
CA D:THR111 4.8 27.4 1.0
CD1 D:TYR114 4.8 20.9 1.0
C D:LEU109 4.9 20.4 1.0
C D:TYR114 4.9 22.9 1.0
O D:SER110 5.0 23.0 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: Mon Jul 29 22:56:59 2024

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