Chlorine in PDB 7hif: Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)

Enzymatic activity of Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)

All present enzymatic activity of Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491):
3.1.3.84;

Protein crystallography data

The structure of Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491), PDB code: 7hif was solved by J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, 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) 75.55 / 1.51
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.243, 87.243, 85.533, 90, 90, 120
R / Rfree (%) 19.2 / 23

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) (pdb code 7hif). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491), PDB code: 7hif:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 1 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:30.6
occ:1.00
 N A:ASP10 3.4 18.9 0.6
CB B:PRO42 3.6 29.4 1.0
C1 A:DMS209 3.7 46.0 1.0
CB A:ASP10 3.8 20.6 0.6
CB A:MET9 3.8 21.1 0.6
CG B:PRO42 3.8 29.5 1.0
OH B:TYR38 4.0 36.7 1.0
CA A:MET9 4.0 20.7 0.6
NZ A:LYS13 4.0 23.6 0.6
CD A:LYS13 4.0 25.3 0.6
C A:MET9 4.2 19.1 0.6
CA A:ASP10 4.3 18.7 0.6
O A:HOH318 4.3 37.2 1.0
CE A:LYS13 4.4 25.9 0.6
CZ B:TYR38 4.4 31.7 1.0
CE2 B:TYR38 4.6 26.7 1.0
O A:DMS209 4.7 51.8 1.0
O A:ONQ208 4.9 28.5 0.6
S A:DMS209 5.0 48.4 1.0

Chlorine binding site 2 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 2 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:29.6
occ:1.00
 N B:ARG144 3.2 30.2 0.6
N1 B:ONQ202 3.2 40.7 0.6
O B:HOH352 3.3 34.1 1.0
C8 B:ONQ202 3.3 38.5 0.6
N B:ASP145 3.4 33.4 0.6
C9 B:ONQ202 3.5 40.4 0.6
CB B:CYS143 3.8 26.6 1.0
CE3 B:TRP148 3.9 26.5 0.6
CB B:ASP145 3.9 36.0 0.6
CA B:CYS143 4.0 25.5 1.0
CA B:ARG144 4.1 32.5 0.6
C B:CYS143 4.1 28.0 1.0
CD2 B:TRP148 4.2 27.5 0.6
C B:ARG144 4.2 33.3 0.6
CB B:ARG144 4.3 34.1 0.6
CA B:ASP145 4.3 34.1 0.6
CB B:TRP148 4.3 29.5 0.6
CG B:TRP148 4.4 29.6 0.6
O1 B:ONQ202 4.4 42.2 0.6
CZ3 B:TRP148 4.5 25.9 0.6
N B:ONQ202 4.7 38.6 0.6
CG B:ARG144 4.9 36.4 0.6
O B:HOH440 4.9 33.0 0.6

Chlorine binding site 3 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 3 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:46.0
occ:1.00
 N C:ARG144 3.3 34.7 0.6
C8 C:ONQ201 3.4 33.8 0.6
O C:HOH339 3.4 25.5 0.6
N C:ASP145 3.5 38.2 0.6
CB C:CYS143 3.6 29.0 0.6
CE3 C:TRP148 3.7 29.9 1.0
C9 C:ONQ201 3.9 34.1 0.6
CB C:ASP145 3.9 39.7 0.6
N1 C:ONQ201 3.9 35.3 0.6
CD2 C:TRP148 4.0 29.9 1.0
CA C:CYS143 4.0 29.5 0.6
CB C:TRP148 4.1 32.2 1.0
CA C:ARG144 4.1 37.8 0.6
C C:CYS143 4.2 32.3 0.6
CG C:TRP148 4.2 29.9 1.0
C C:ARG144 4.2 39.1 0.6
CB C:ARG144 4.3 42.6 0.6
CA C:ASP145 4.3 40.0 0.6
CZ3 C:TRP148 4.5 30.6 1.0
N C:ONQ201 4.6 31.2 0.6
O C:HOH452 4.7 30.6 0.6
O1 C:ONQ201 4.7 32.4 0.6
O C:HOH330 4.9 26.5 1.0
CE2 C:TRP148 4.9 31.0 1.0
SG C:CYS143 4.9 29.1 0.6
O C:ASP145 4.9 39.8 0.6

Chlorine binding site 4 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 4 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:37.9
occ:1.00
 O B:HOH410 2.9 37.9 1.0
N C:VAL52 3.6 25.9 1.0
CA C:PRO51 3.7 29.2 1.0
CB C:PRO25 3.9 26.6 1.0
CD B:LYS13 3.9 37.5 0.6
CB C:PRO51 3.9 29.6 1.0
CG2 C:VAL52 3.9 26.2 1.0
C C:PRO51 4.2 27.9 1.0
CG C:PRO25 4.2 28.9 1.0
CE B:MET9 4.3 33.5 0.6
O B:HOH438 4.4 31.0 0.6
CB B:MET9 4.4 32.2 0.6
O C:HOH352 4.5 39.6 1.0
O C:HOH307 4.5 48.6 1.0
CB C:VAL52 4.6 25.9 1.0
CE B:LYS13 4.6 39.8 0.6
CA C:VAL52 4.7 23.6 1.0
CG C:PRO51 4.8 29.6 1.0
N C:PRO51 4.9 28.1 1.0

Chlorine binding site 5 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 5 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:48.3
occ:1.00
 N D:ARG144 3.3 39.1 0.6
N D:ASP145 3.6 43.6 0.6
CB D:CYS143 3.7 35.7 0.6
CE3 D:TRP148 3.9 41.6 0.6
CA D:CYS143 4.0 35.0 0.6
CB D:ASP145 4.1 48.2 0.6
CA D:ARG144 4.1 43.4 0.6
C D:CYS143 4.1 36.7 0.6
CD2 D:TRP148 4.1 43.2 0.6
CB D:TRP148 4.2 41.3 0.6
CG D:TRP148 4.3 42.9 0.6
CB D:ARG144 4.3 47.3 0.6
C D:ARG144 4.3 42.4 0.6
CA D:ASP145 4.4 46.5 0.6
CZ3 D:TRP148 4.6 42.3 0.6
CG D:ARG144 4.9 52.4 0.6
CE2 D:TRP148 5.0 44.2 0.6
SG D:CYS143 5.0 36.7 0.6

Chlorine binding site 6 out of 6 in 7hif

Go back to Chlorine Binding Sites List in 7hif
Chlorine binding site 6 out of 6 in the Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491)


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 Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 and Z33546965 (CHIKV_MACB-X1491) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:33.6
occ:1.00
 C2 D:DMS201 3.0 55.9 1.0
S D:DMS201 3.1 77.9 1.0
O D:DMS201 3.3 70.4 1.0
O D:HOH351 3.3 20.3 1.0
N D:GLY112 3.4 33.0 1.0
N D:TYR114 3.5 27.2 1.0
CB D:TYR114 3.6 23.5 1.0
N D:THR111 3.7 25.4 1.0
N D:VAL113 3.9 29.0 1.0
N D:SER110 3.9 21.0 1.0
CA D:GLY112 3.9 34.0 1.0
CA D:SER110 4.0 23.4 1.0
C2 D:DMS203 4.0 58.9 1.0
C D:GLY112 4.0 29.4 1.0
C D:SER110 4.1 27.8 1.0
CA D:TYR114 4.1 23.9 1.0
CG D:TYR114 4.1 22.1 1.0
O D:HOH378 4.2 34.3 1.0
C D:VAL113 4.5 27.2 1.0
CG2 D:VAL113 4.5 38.4 1.0
C D:THR111 4.5 36.1 1.0
C1 D:DMS203 4.7 62.0 1.0
CD2 D:TYR114 4.7 23.8 1.0
CA D:THR111 4.7 28.4 1.0
CA D:VAL113 4.7 31.5 1.0
CD1 D:TYR114 4.7 25.4 1.0
O D:GLY112 4.8 30.8 1.0
C1 D:DMS201 4.9 65.9 1.0
C D:TYR114 4.9 24.9 1.0
S D:DMS203 5.0 60.4 1.0
C D:LEU109 5.0 21.2 0.6

Reference:

J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft. Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain To Be Published.
Page generated: Thu Oct 31 17:49:03 2024

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