Chlorine in PDB 7hii: Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
Enzymatic activity of Group Deposition For Combi-Soaks of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734):
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734), PDB code: 7hii
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)
|
75.53 /
1.50
|
Space group
|
P 31
|
Cell size a, b, c (Å), α, β, γ (°)
|
87.22,
87.22,
85.457,
90,
90,
120
|
R / Rfree (%)
|
19 /
21.7
|
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
(pdb code 7hii). 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734), PDB code: 7hii:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl205
b:19.8
occ:1.00
|
O
|
A:HOH376
|
3.2
|
19.6
|
1.0
|
N
|
A:GLY112
|
3.3
|
22.3
|
1.0
|
N
|
A:TYR114
|
3.5
|
22.3
|
1.0
|
N
|
A:VAL113
|
3.6
|
27.1
|
1.0
|
CB
|
A:TYR114
|
3.6
|
19.6
|
1.0
|
CA
|
A:GLY112
|
3.6
|
24.5
|
1.0
|
N06
|
A:XJV207
|
3.7
|
23.0
|
0.5
|
C
|
A:GLY112
|
3.8
|
24.5
|
1.0
|
C05
|
A:XJV207
|
3.9
|
23.8
|
0.5
|
N
|
A:THR111
|
3.9
|
20.5
|
1.0
|
CA
|
A:SER110
|
3.9
|
18.4
|
1.0
|
N
|
A:SER110
|
3.9
|
17.9
|
1.0
|
O
|
A:HOH379
|
4.0
|
35.6
|
1.0
|
C3
|
A:W3G210
|
4.0
|
30.3
|
0.7
|
C
|
A:SER110
|
4.1
|
21.7
|
1.0
|
CG
|
A:TYR114
|
4.1
|
20.2
|
1.0
|
CA
|
A:TYR114
|
4.1
|
21.5
|
1.0
|
C
|
A:VAL113
|
4.4
|
28.5
|
1.0
|
C
|
A:THR111
|
4.5
|
21.9
|
1.0
|
C02
|
A:XJV207
|
4.5
|
24.8
|
0.5
|
O
|
A:GLY112
|
4.5
|
22.9
|
1.0
|
CA
|
A:VAL113
|
4.6
|
26.8
|
1.0
|
CD2
|
A:TYR114
|
4.6
|
19.5
|
1.0
|
C2
|
A:W3G210
|
4.7
|
31.4
|
0.7
|
CG2
|
A:VAL113
|
4.7
|
34.5
|
1.0
|
CD1
|
A:TYR114
|
4.7
|
20.5
|
1.0
|
C04
|
A:XJV207
|
4.8
|
24.4
|
0.5
|
CA
|
A:THR111
|
4.8
|
20.6
|
1.0
|
N
|
A:W3G210
|
4.8
|
30.9
|
0.7
|
O
|
A:HOH398
|
4.9
|
25.9
|
1.0
|
C
|
A:TYR114
|
4.9
|
19.1
|
1.0
|
O
|
A:SER110
|
4.9
|
21.5
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl206
b:46.1
occ:1.00
|
N
|
A:ASP10
|
3.2
|
22.3
|
0.5
|
CE
|
A:LYS13
|
3.5
|
35.8
|
0.5
|
CB
|
A:MET9
|
3.7
|
25.6
|
1.0
|
NZ
|
A:LYS13
|
3.7
|
36.8
|
0.5
|
CA
|
A:MET9
|
3.7
|
21.4
|
1.0
|
CB
|
A:ASP10
|
3.8
|
26.0
|
0.5
|
OH
|
B:TYR38
|
3.8
|
45.8
|
0.5
|
C
|
A:MET9
|
4.0
|
21.3
|
1.0
|
CA
|
A:ASP10
|
4.1
|
23.0
|
0.5
|
CB
|
B:PRO42
|
4.3
|
23.3
|
0.5
|
CZ
|
B:TYR38
|
4.4
|
41.7
|
0.5
|
CE2
|
B:TYR38
|
4.8
|
39.5
|
0.5
|
CG
|
A:MET9
|
5.0
|
23.6
|
1.0
|
CD
|
A:LYS13
|
5.0
|
32.9
|
0.5
|
|
Chlorine binding site 3 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl202
b:20.5
occ:1.00
|
O
|
B:HOH349
|
3.2
|
23.6
|
1.0
|
N
|
B:GLY112
|
3.3
|
22.6
|
1.0
|
N
|
B:TYR114
|
3.4
|
22.4
|
1.0
|
N03
|
B:XJV203
|
3.6
|
27.5
|
0.5
|
CA
|
B:GLY112
|
3.6
|
23.6
|
1.0
|
CB
|
B:TYR114
|
3.6
|
20.6
|
1.0
|
N
|
B:VAL113
|
3.7
|
24.4
|
0.5
|
C
|
B:GLY112
|
3.8
|
23.3
|
1.0
|
C04
|
B:XJV203
|
3.8
|
28.3
|
0.5
|
CA
|
B:SER110
|
3.9
|
20.5
|
1.0
|
N
|
B:THR111
|
3.9
|
21.7
|
1.0
|
N
|
B:SER110
|
3.9
|
19.3
|
1.0
|
C
|
B:SER110
|
4.0
|
24.8
|
1.0
|
CA
|
B:TYR114
|
4.1
|
23.2
|
1.0
|
O
|
B:HOH331
|
4.1
|
37.6
|
1.0
|
CG
|
B:TYR114
|
4.1
|
19.5
|
1.0
|
C02
|
B:XJV203
|
4.2
|
29.5
|
0.5
|
CG2
|
B:VAL113
|
4.2
|
26.5
|
0.5
|
C
|
B:THR111
|
4.4
|
24.2
|
1.0
|
C
|
B:VAL113
|
4.5
|
23.1
|
0.5
|
O
|
B:GLY112
|
4.5
|
25.3
|
1.0
|
C1
|
B:DMS201
|
4.6
|
45.1
|
1.0
|
CA
|
B:VAL113
|
4.6
|
24.4
|
0.5
|
CD2
|
B:TYR114
|
4.6
|
20.2
|
1.0
|
C05
|
B:XJV203
|
4.7
|
30.0
|
0.5
|
O01
|
B:XJV203
|
4.7
|
28.6
|
0.5
|
O
|
B:HOH357
|
4.7
|
33.8
|
1.0
|
N06
|
B:XJV203
|
4.8
|
30.4
|
0.5
|
CD1
|
B:TYR114
|
4.8
|
19.1
|
1.0
|
CA
|
B:THR111
|
4.8
|
21.7
|
1.0
|
O
|
B:SER110
|
4.8
|
21.8
|
1.0
|
C
|
B:TYR114
|
4.8
|
20.7
|
1.0
|
N
|
B:SER115
|
5.0
|
21.1
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl202
b:52.2
occ:1.00
|
O
|
B:HOH389
|
2.8
|
52.0
|
1.0
|
N
|
C:VAL52
|
3.5
|
31.7
|
1.0
|
CA
|
C:PRO51
|
3.6
|
34.9
|
1.0
|
CB
|
C:PRO51
|
3.6
|
32.2
|
1.0
|
CD
|
B:LYS13
|
3.7
|
56.0
|
1.0
|
CE
|
B:MET9
|
4.1
|
46.9
|
0.5
|
C
|
C:PRO51
|
4.1
|
35.4
|
1.0
|
CG2
|
C:VAL52
|
4.1
|
33.0
|
1.0
|
CB
|
B:MET9
|
4.2
|
49.9
|
0.5
|
O
|
C:HOH310
|
4.3
|
47.7
|
1.0
|
CB
|
C:PRO25
|
4.4
|
39.1
|
1.0
|
CB
|
C:VAL52
|
4.5
|
29.6
|
1.0
|
CG
|
B:LYS13
|
4.5
|
55.7
|
1.0
|
CB
|
B:LYS13
|
4.5
|
53.1
|
1.0
|
CA
|
C:VAL52
|
4.6
|
31.3
|
1.0
|
SD
|
B:MET9
|
4.7
|
49.5
|
0.5
|
CG
|
C:PRO51
|
4.7
|
37.0
|
1.0
|
N
|
C:PRO51
|
4.8
|
31.6
|
1.0
|
CE
|
B:LYS13
|
4.8
|
56.1
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl203
b:25.8
occ:1.00
|
O
|
C:HOH386
|
3.1
|
25.3
|
1.0
|
N
|
C:GLY112
|
3.3
|
27.9
|
1.0
|
N
|
C:TYR114
|
3.5
|
29.6
|
1.0
|
O
|
C:DMS201
|
3.5
|
55.4
|
1.0
|
CB
|
C:TYR114
|
3.6
|
27.9
|
1.0
|
CA
|
C:GLY112
|
3.7
|
31.4
|
1.0
|
N
|
C:VAL113
|
3.7
|
36.6
|
1.0
|
S
|
C:DMS201
|
3.8
|
83.4
|
1.0
|
C
|
C:GLY112
|
3.9
|
33.4
|
1.0
|
N
|
C:THR111
|
3.9
|
24.1
|
1.0
|
N
|
C:SER110
|
4.0
|
21.5
|
1.0
|
CA
|
C:SER110
|
4.0
|
21.3
|
1.0
|
O
|
C:HOH391
|
4.0
|
40.5
|
1.0
|
CG
|
C:TYR114
|
4.1
|
27.4
|
1.0
|
CA
|
C:TYR114
|
4.1
|
28.9
|
1.0
|
C2
|
C:DMS205
|
4.1
|
76.7
|
0.5
|
C
|
C:SER110
|
4.2
|
22.4
|
1.0
|
C2
|
C:DMS201
|
4.2
|
70.5
|
1.0
|
CG2
|
C:VAL113
|
4.4
|
49.1
|
1.0
|
C
|
C:THR111
|
4.5
|
28.5
|
1.0
|
C
|
C:VAL113
|
4.5
|
36.5
|
1.0
|
O
|
C:DMS205
|
4.6
|
71.7
|
0.5
|
O
|
C:GLY112
|
4.6
|
33.4
|
1.0
|
CA
|
C:VAL113
|
4.6
|
41.4
|
1.0
|
CD2
|
C:TYR114
|
4.6
|
28.6
|
1.0
|
S
|
C:DMS205
|
4.7
|
78.4
|
0.5
|
CD1
|
C:TYR114
|
4.8
|
30.3
|
1.0
|
CA
|
C:THR111
|
4.8
|
24.3
|
1.0
|
C
|
C:TYR114
|
4.9
|
27.6
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 7hii
Go back to
Chlorine Binding Sites List in 7hii
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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734)
 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, Z3219959731 and Z19674820 (CHIKV_MACB-X1734) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl205
b:22.2
occ:1.00
|
O
|
D:HOH357
|
3.2
|
22.2
|
1.0
|
N
|
D:GLY112
|
3.3
|
27.8
|
0.6
|
N03
|
D:XJV206
|
3.5
|
25.8
|
0.6
|
N
|
D:TYR114
|
3.5
|
26.0
|
0.6
|
CA
|
D:GLY112
|
3.6
|
28.0
|
0.6
|
CB
|
D:TYR114
|
3.7
|
24.0
|
0.6
|
C04
|
D:XJV206
|
3.7
|
25.8
|
0.6
|
N
|
D:VAL113
|
3.7
|
27.9
|
0.6
|
C
|
D:GLY112
|
3.8
|
28.6
|
0.6
|
CA
|
D:SER110
|
3.9
|
23.4
|
1.0
|
N
|
D:THR111
|
3.9
|
24.9
|
1.0
|
N
|
D:SER110
|
3.9
|
21.7
|
1.0
|
O
|
D:HOH376
|
4.1
|
35.4
|
1.0
|
C
|
D:SER110
|
4.1
|
26.1
|
1.0
|
CA
|
D:TYR114
|
4.1
|
24.3
|
0.6
|
C2
|
D:DMS203
|
4.2
|
52.4
|
0.6
|
CG
|
D:TYR114
|
4.2
|
22.5
|
0.6
|
C02
|
D:XJV206
|
4.2
|
26.1
|
0.6
|
C1
|
D:DMS203
|
4.4
|
57.1
|
0.6
|
CG2
|
D:VAL113
|
4.5
|
36.4
|
0.6
|
C
|
D:THR111
|
4.5
|
28.4
|
1.0
|
C
|
D:VAL113
|
4.5
|
27.5
|
0.6
|
O
|
D:GLY112
|
4.5
|
29.8
|
0.6
|
C05
|
D:XJV206
|
4.6
|
27.0
|
0.6
|
CA
|
D:VAL113
|
4.6
|
30.4
|
0.6
|
CD2
|
D:TYR114
|
4.7
|
22.3
|
0.6
|
O01
|
D:XJV206
|
4.7
|
26.6
|
0.6
|
N06
|
D:XJV206
|
4.8
|
28.0
|
0.6
|
CA
|
D:THR111
|
4.8
|
28.4
|
1.0
|
CD1
|
D:TYR114
|
4.8
|
23.1
|
0.6
|
C
|
D:TYR114
|
4.9
|
24.2
|
0.6
|
O
|
D:SER110
|
4.9
|
25.5
|
1.0
|
|
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 02:52:17 2025
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