Chlorine in PDB 7hik: Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
Enzymatic activity of Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742):
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742), PDB code: 7hik
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)
|
75.61 /
1.51
|
Space group
|
P 31
|
Cell size a, b, c (Å), α, β, γ (°)
|
87.311,
87.311,
85.622,
90,
90,
120
|
R / Rfree (%)
|
18.8 /
22.3
|
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
(pdb code 7hik). 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742), PDB code: 7hik:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl206
b:18.5
occ:1.00
|
O
|
A:HOH408
|
2.9
|
20.4
|
0.5
|
N
|
A:GLY112
|
3.3
|
20.9
|
0.5
|
N
|
A:TYR114
|
3.5
|
20.7
|
1.0
|
N
|
A:VAL113
|
3.6
|
23.9
|
1.0
|
CA
|
A:GLY112
|
3.6
|
22.1
|
0.5
|
CB
|
A:TYR114
|
3.7
|
18.6
|
1.0
|
N03
|
A:XJV208
|
3.7
|
20.1
|
0.5
|
C
|
A:GLY112
|
3.7
|
22.1
|
0.5
|
C04
|
A:XJV208
|
3.8
|
21.2
|
0.5
|
CA
|
A:SER110
|
3.9
|
17.4
|
0.5
|
N
|
A:THR111
|
3.9
|
18.9
|
0.5
|
N
|
A:SER110
|
4.0
|
17.5
|
0.5
|
C
|
A:SER110
|
4.1
|
19.1
|
0.5
|
CG
|
A:TYR114
|
4.1
|
19.1
|
1.0
|
CA
|
A:TYR114
|
4.2
|
20.7
|
1.0
|
O
|
A:HOH403
|
4.2
|
34.8
|
0.5
|
C
|
A:VAL113
|
4.4
|
27.4
|
1.0
|
O
|
A:GLY112
|
4.5
|
21.6
|
0.5
|
C
|
A:THR111
|
4.5
|
20.5
|
0.5
|
C02
|
A:XJV208
|
4.5
|
21.5
|
0.5
|
CG2
|
A:VAL113
|
4.6
|
29.7
|
1.0
|
CA
|
A:VAL113
|
4.6
|
24.2
|
1.0
|
CD2
|
A:TYR114
|
4.6
|
18.8
|
1.0
|
O
|
A:HOH322
|
4.7
|
52.2
|
0.5
|
C05
|
A:XJV208
|
4.7
|
22.1
|
0.5
|
CD1
|
A:TYR114
|
4.8
|
20.6
|
1.0
|
CA
|
A:THR111
|
4.9
|
19.5
|
0.5
|
O
|
A:SER110
|
4.9
|
20.9
|
0.5
|
C
|
A:TYR114
|
4.9
|
19.1
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl207
b:41.3
occ:1.00
|
N
|
A:ASP10
|
3.3
|
19.9
|
0.5
|
C1
|
A:DMS211
|
3.3
|
68.1
|
1.0
|
CB
|
A:MET9
|
3.7
|
23.3
|
1.0
|
CB
|
B:PRO42
|
3.8
|
26.3
|
0.5
|
CA
|
A:MET9
|
3.8
|
20.8
|
1.0
|
CB
|
A:ASP10
|
3.9
|
21.8
|
0.5
|
C
|
A:MET9
|
4.0
|
20.7
|
1.0
|
OH
|
B:TYR38
|
4.1
|
40.8
|
0.5
|
CD
|
A:LYS13
|
4.1
|
37.3
|
0.5
|
NZ
|
A:LYS13
|
4.1
|
39.8
|
0.5
|
NH2
|
A:ARG144
|
4.2
|
37.9
|
1.0
|
CA
|
A:ASP10
|
4.2
|
20.4
|
0.5
|
O
|
A:DMS211
|
4.4
|
63.7
|
1.0
|
CG
|
B:PRO42
|
4.4
|
26.7
|
0.5
|
CZ
|
B:TYR38
|
4.6
|
39.4
|
0.5
|
S
|
A:DMS211
|
4.6
|
72.1
|
1.0
|
CE
|
A:LYS13
|
4.6
|
39.6
|
0.5
|
CE2
|
B:TYR38
|
4.7
|
36.9
|
0.5
|
CZ
|
A:ARG144
|
4.7
|
38.9
|
1.0
|
NE
|
A:ARG144
|
4.9
|
32.6
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl203
b:17.6
occ:1.00
|
O
|
B:HOH330
|
2.9
|
22.6
|
0.5
|
N
|
B:GLY112
|
3.3
|
21.5
|
1.0
|
N
|
B:TYR114
|
3.5
|
22.0
|
1.0
|
N06
|
B:XJV201
|
3.6
|
22.2
|
0.5
|
CA
|
B:GLY112
|
3.6
|
23.1
|
1.0
|
N
|
B:VAL113
|
3.7
|
23.4
|
1.0
|
CB
|
B:TYR114
|
3.7
|
19.1
|
1.0
|
C
|
B:GLY112
|
3.8
|
21.4
|
1.0
|
CA
|
B:SER110
|
3.9
|
18.9
|
1.0
|
N
|
B:THR111
|
3.9
|
20.4
|
1.0
|
N
|
B:SER110
|
3.9
|
18.2
|
1.0
|
C
|
B:SER110
|
4.1
|
22.6
|
1.0
|
CA
|
B:TYR114
|
4.1
|
21.4
|
1.0
|
C05
|
B:XJV201
|
4.2
|
21.1
|
0.5
|
CG
|
B:TYR114
|
4.2
|
20.1
|
1.0
|
O
|
B:HOH384
|
4.3
|
26.6
|
0.5
|
C02
|
B:XJV201
|
4.3
|
23.1
|
0.5
|
C
|
B:VAL113
|
4.4
|
26.2
|
1.0
|
C1
|
B:DMS202
|
4.4
|
45.0
|
1.0
|
C
|
B:THR111
|
4.5
|
23.9
|
1.0
|
O
|
B:GLY112
|
4.5
|
23.3
|
1.0
|
O01
|
B:XJV201
|
4.6
|
25.6
|
0.5
|
O
|
B:HOH306
|
4.6
|
24.0
|
0.5
|
CG2
|
B:VAL113
|
4.6
|
29.2
|
1.0
|
CA
|
B:VAL113
|
4.6
|
25.7
|
1.0
|
CD2
|
B:TYR114
|
4.6
|
18.6
|
1.0
|
CD1
|
B:TYR114
|
4.8
|
19.0
|
1.0
|
CA
|
B:THR111
|
4.8
|
19.1
|
1.0
|
O
|
B:SER110
|
4.9
|
21.2
|
1.0
|
C
|
B:TYR114
|
4.9
|
19.9
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl202
b:44.7
occ:1.00
|
O
|
B:HOH395
|
3.1
|
44.6
|
0.5
|
N
|
C:VAL52
|
3.5
|
33.8
|
1.0
|
CA
|
C:PRO51
|
3.5
|
33.8
|
1.0
|
CB
|
C:PRO51
|
3.7
|
32.8
|
1.0
|
CD
|
B:LYS13
|
3.9
|
49.5
|
0.5
|
C
|
C:PRO51
|
4.1
|
35.0
|
1.0
|
CG2
|
C:VAL52
|
4.1
|
30.8
|
1.0
|
CB
|
B:MET9
|
4.2
|
49.0
|
0.5
|
CB
|
C:PRO25
|
4.2
|
34.7
|
1.0
|
O
|
C:HOH317
|
4.2
|
27.2
|
0.5
|
CE
|
B:MET9
|
4.5
|
51.9
|
0.5
|
CB
|
C:VAL52
|
4.5
|
29.0
|
1.0
|
SD
|
B:MET9
|
4.5
|
54.8
|
0.5
|
O
|
C:HOH342
|
4.6
|
39.4
|
0.5
|
CA
|
C:VAL52
|
4.6
|
29.8
|
1.0
|
N
|
C:PRO51
|
4.7
|
30.2
|
1.0
|
CE
|
B:LYS13
|
4.8
|
51.3
|
0.5
|
CG
|
C:PRO25
|
4.8
|
37.7
|
1.0
|
CG
|
C:PRO51
|
4.8
|
33.6
|
1.0
|
CG
|
B:MET9
|
4.9
|
51.1
|
0.5
|
N
|
B:ASP10
|
4.9
|
51.1
|
0.5
|
|
Chlorine binding site 5 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl203
b:23.7
occ:1.00
|
O
|
C:HOH351
|
3.1
|
21.1
|
0.5
|
N
|
C:GLY112
|
3.4
|
27.4
|
1.0
|
O
|
C:DMS201
|
3.5
|
52.9
|
1.0
|
N
|
C:TYR114
|
3.5
|
29.4
|
0.5
|
CB
|
C:TYR114
|
3.6
|
27.1
|
0.5
|
CA
|
C:GLY112
|
3.7
|
33.6
|
1.0
|
N
|
C:VAL113
|
3.7
|
35.4
|
0.5
|
O
|
C:HOH375
|
3.9
|
21.9
|
0.5
|
C
|
C:GLY112
|
3.9
|
34.2
|
1.0
|
S
|
C:DMS201
|
3.9
|
75.7
|
1.0
|
N
|
C:SER110
|
4.0
|
21.0
|
1.0
|
CA
|
C:SER110
|
4.0
|
20.3
|
1.0
|
N
|
C:THR111
|
4.0
|
22.1
|
1.0
|
CA
|
C:TYR114
|
4.1
|
27.7
|
0.5
|
CG
|
C:TYR114
|
4.2
|
28.0
|
0.5
|
C
|
C:SER110
|
4.2
|
21.1
|
1.0
|
CG2
|
C:VAL113
|
4.3
|
41.3
|
0.5
|
C2
|
C:DMS205
|
4.3
|
70.8
|
1.0
|
C2
|
C:DMS201
|
4.4
|
62.5
|
1.0
|
C
|
C:THR111
|
4.5
|
27.0
|
1.0
|
C
|
C:VAL113
|
4.5
|
33.8
|
0.5
|
CA
|
C:VAL113
|
4.6
|
36.9
|
0.5
|
O
|
C:GLY112
|
4.7
|
31.3
|
1.0
|
CD2
|
C:TYR114
|
4.7
|
27.8
|
0.5
|
O
|
C:DMS205
|
4.7
|
62.7
|
1.0
|
CD1
|
C:TYR114
|
4.8
|
28.4
|
0.5
|
C
|
C:TYR114
|
4.9
|
27.2
|
0.5
|
CA
|
C:THR111
|
4.9
|
23.1
|
1.0
|
S
|
C:DMS205
|
4.9
|
75.0
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 7hik
Go back to
Chlorine Binding Sites List in 7hik
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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742)
 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 Z1741976468, Z362020366 and Z19674820 (CHIKV_MACB-X1742) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl205
b:20.8
occ:1.00
|
O
|
D:HOH389
|
2.9
|
19.4
|
0.5
|
N
|
D:GLY112
|
3.3
|
26.4
|
0.5
|
N03
|
D:XJV206
|
3.5
|
24.7
|
0.5
|
N
|
D:TYR114
|
3.5
|
23.6
|
0.5
|
C04
|
D:XJV206
|
3.6
|
25.7
|
0.5
|
CA
|
D:GLY112
|
3.6
|
28.2
|
0.5
|
CB
|
D:TYR114
|
3.7
|
21.9
|
0.5
|
N
|
D:VAL113
|
3.8
|
27.4
|
0.5
|
C
|
D:GLY112
|
3.8
|
28.5
|
0.5
|
CA
|
D:SER110
|
3.9
|
22.2
|
1.0
|
N
|
D:SER110
|
3.9
|
20.3
|
1.0
|
N
|
D:THR111
|
3.9
|
23.6
|
1.0
|
C
|
D:SER110
|
4.1
|
26.3
|
1.0
|
CA
|
D:TYR114
|
4.2
|
22.7
|
0.5
|
CG
|
D:TYR114
|
4.2
|
21.1
|
0.5
|
C2
|
D:DMS203
|
4.3
|
52.7
|
0.5
|
CG2
|
D:VAL113
|
4.5
|
35.2
|
0.5
|
C02
|
D:XJV206
|
4.5
|
24.6
|
0.5
|
O
|
D:HOH400
|
4.5
|
27.0
|
0.5
|
C
|
D:THR111
|
4.5
|
27.2
|
1.0
|
C1
|
D:DMS203
|
4.5
|
55.8
|
0.5
|
C
|
D:VAL113
|
4.5
|
26.6
|
0.5
|
O
|
D:GLY112
|
4.6
|
28.7
|
0.5
|
CA
|
D:VAL113
|
4.7
|
29.7
|
0.5
|
CD2
|
D:TYR114
|
4.7
|
21.1
|
0.5
|
C05
|
D:XJV206
|
4.7
|
25.7
|
0.5
|
CD1
|
D:TYR114
|
4.8
|
21.8
|
0.5
|
CA
|
D:THR111
|
4.8
|
25.9
|
1.0
|
O
|
D:SER110
|
4.9
|
24.3
|
1.0
|
C
|
D:TYR114
|
4.9
|
23.1
|
0.5
|
O
|
D:HOH349
|
4.9
|
18.1
|
0.5
|
|
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: Sun Jul 13 02:52:20 2025
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