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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: Thu Oct 31 17:50:06 2024

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