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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: Thu Oct 31 17:50:06 2024

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