Chlorine in PDB 7h8q: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)

All present enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278):
3.1.3.84;

Protein crystallography data

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278), PDB code: 7h8q was solved by J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, 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) 75.86 / 1.42
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.59, 87.59, 85.759, 90, 90, 120
R / Rfree (%) 18.5 / 21.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) (pdb code 7h8q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278), PDB code: 7h8q:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h8q

Go back to Chlorine Binding Sites List in 7h8q
Chlorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.6
occ:1.00
 O A:HOH371 3.2 18.8 0.5
N A:GLY112 3.4 23.1 1.0
O A:DMS206 3.5 33.9 0.5
N A:TYR114 3.5 22.8 1.0
S A:DMS206 3.6 31.1 0.5
CA A:GLY112 3.7 23.5 1.0
CB A:TYR114 3.7 20.3 1.0
N A:VAL113 3.7 24.4 1.0
C A:GLY112 3.9 23.2 1.0
CA A:SER110 3.9 17.6 1.0
N A:THR111 3.9 19.2 1.0
C1 A:DMS206 3.9 29.2 0.5
N A:SER110 3.9 17.7 1.0
C A:SER110 4.1 18.9 1.0
O A:HOH410 4.2 30.6 0.5
CG A:TYR114 4.2 19.2 1.0
CA A:TYR114 4.2 20.3 1.0
C A:VAL113 4.5 27.8 1.0
C A:THR111 4.5 22.5 1.0
O A:GLY112 4.6 24.2 1.0
CG2 A:VAL113 4.6 31.3 1.0
CD2 A:TYR114 4.6 19.0 1.0
CA A:VAL113 4.7 26.7 1.0
CD1 A:TYR114 4.8 21.4 1.0
CA A:THR111 4.8 19.6 1.0
O A:HOH369 4.9 27.4 0.5
C1 A:DMS202 4.9 35.5 1.0
C A:TYR114 4.9 19.8 1.0
O A:SER110 5.0 19.9 1.0

Chlorine binding site 2 out of 9 in 7h8q

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Chlorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:25.0
occ:1.00
 O A:HOH427 3.2 28.7 0.5
N A:ARG144 3.2 21.2 1.0
N A:ASP145 3.5 22.0 1.0
C1 A:DMS203 3.6 53.7 1.0
CB A:CYS143 3.7 20.0 1.0
CB A:ASP145 3.8 26.0 1.0
CE3 A:TRP148 3.9 23.5 1.0
O A:DMS203 4.0 49.1 1.0
CA A:CYS143 4.0 18.8 1.0
CA A:ARG144 4.1 22.2 1.0
C A:CYS143 4.1 18.9 1.0
CD2 A:TRP148 4.2 23.8 1.0
CB A:TRP148 4.2 24.9 1.0
C A:ARG144 4.2 24.3 1.0
S A:DMS203 4.3 65.8 1.0
CA A:ASP145 4.3 26.0 1.0
CG A:TRP148 4.3 24.8 1.0
CB A:ARG144 4.4 25.3 1.0
CZ3 A:TRP148 4.6 23.0 1.0
O A:HOH323 4.8 25.2 1.0
SG A:CYS143 4.9 21.4 1.0

Chlorine binding site 3 out of 9 in 7h8q

Go back to Chlorine Binding Sites List in 7h8q
Chlorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:30.9
occ:1.00
 NZ A:LYS13 3.4 31.3 1.0
N A:ASP10 3.5 18.4 1.0
CB B:PRO42 3.6 27.9 1.0
C1 A:DMS211 3.7 44.1 1.0
CG B:PRO42 3.8 25.3 1.0
CE A:LYS13 3.9 33.1 1.0
CB A:ASP10 3.9 20.4 1.0
CB A:MET9 3.9 20.0 1.0
CD A:LYS13 4.0 29.5 1.0
CA A:MET9 4.0 19.6 1.0
NH2 A:ARG144 4.2 36.1 1.0
OH B:TYR38 4.2 36.3 1.0
C A:MET9 4.3 18.9 1.0
O A:HOH313 4.3 48.3 0.5
CA A:ASP10 4.3 18.7 1.0
O A:DMS211 4.4 48.0 1.0
CE2 B:TYR38 4.4 31.4 1.0
CZ B:TYR38 4.5 35.8 1.0
CZ A:ARG144 4.8 32.8 1.0
S A:DMS211 4.8 48.9 1.0

Chlorine binding site 4 out of 9 in 7h8q

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Chlorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:29.9
occ:1.00
 N B:ARG144 3.2 31.9 1.0
O B:HOH413 3.2 41.0 0.5
N B:ASP145 3.5 30.8 1.0
O B:DMS203 3.7 59.1 1.0
CB B:CYS143 3.8 27.5 1.0
C1 B:DMS203 3.8 59.6 1.0
CB B:ASP145 3.9 34.7 1.0
CA B:CYS143 4.0 26.1 1.0
CE3 B:TRP148 4.0 27.4 1.0
C B:CYS143 4.1 27.8 1.0
CA B:ARG144 4.1 32.2 1.0
CD2 B:TRP148 4.2 27.6 1.0
S B:DMS203 4.3 63.6 1.0
CB B:TRP148 4.3 28.0 1.0
C B:ARG144 4.3 33.9 1.0
CB B:ARG144 4.3 33.2 1.0
CA B:ASP145 4.4 34.8 1.0
CG B:TRP148 4.4 30.2 1.0
CZ3 B:TRP148 4.7 26.2 1.0
CG B:ARG144 4.9 35.3 1.0
O B:HOH318 5.0 28.5 0.5

Chlorine binding site 5 out of 9 in 7h8q

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Chlorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.9
occ:1.00
 O B:HOH359 3.2 19.8 0.5
N B:GLY112 3.3 21.0 1.0
N B:TYR114 3.5 20.7 1.0
CB B:TYR114 3.7 18.0 1.0
CA B:GLY112 3.7 23.0 1.0
N B:VAL113 3.8 23.5 1.0
C B:GLY112 3.9 22.7 1.0
O B:DMS201 3.9 52.9 1.0
N B:THR111 3.9 19.8 1.0
CA B:SER110 3.9 18.2 1.0
N B:SER110 4.0 19.2 1.0
O B:HOH393 4.0 39.7 0.6
S B:DMS201 4.0 45.4 1.0
C B:SER110 4.1 21.2 1.0
C1 B:DMS202 4.1 48.7 1.0
CA B:TYR114 4.2 20.9 1.0
CG B:TYR114 4.2 18.2 1.0
C B:THR111 4.4 22.6 1.0
C B:VAL113 4.5 24.9 1.0
O B:GLY112 4.6 22.2 1.0
CD2 B:TYR114 4.7 17.7 1.0
CG2 B:VAL113 4.7 27.4 1.0
CA B:VAL113 4.7 23.7 1.0
CD1 B:TYR114 4.7 18.6 1.0
CA B:THR111 4.8 20.1 1.0
O B:HOH384 4.9 27.9 0.5
C B:TYR114 4.9 19.4 1.0
O B:SER110 4.9 20.8 1.0

Chlorine binding site 6 out of 9 in 7h8q

Go back to Chlorine Binding Sites List in 7h8q
Chlorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


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 Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:44.4
occ:1.00
 O C:HOH448 2.6 38.7 0.7
N C:ARG144 3.3 34.8 0.7
N C:ASP145 3.4 39.1 0.7
O C:DMS207 3.6 61.1 0.7
CB C:CYS143 3.7 27.1 1.0
C1 C:DMS207 3.9 60.5 0.7
CB C:ASP145 3.9 41.0 0.7
CE3 C:TRP148 4.0 31.6 1.0
CB C:TRP148 4.1 30.3 1.0
CA C:CYS143 4.1 26.7 1.0
CA C:ARG144 4.1 38.0 0.7
CD2 C:TRP148 4.1 31.7 1.0
C C:CYS143 4.2 31.0 1.0
CG C:TRP148 4.2 34.0 1.0
CB C:ARG144 4.2 43.9 0.7
C C:ARG144 4.2 39.1 0.7
CA C:ASP145 4.3 39.5 0.7
O C:HOH314 4.3 38.5 0.7
S C:DMS207 4.4 63.2 0.7
CZ3 C:TRP148 4.7 31.4 1.0
O C:ASP145 4.9 35.3 0.7
O C:HOH339 4.9 27.7 1.0
SG C:CYS143 4.9 28.1 1.0
CG C:ARG144 4.9 50.1 0.7

Chlorine binding site 7 out of 9 in 7h8q

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Chlorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:49.8
occ:1.00
 N C:VAL52 3.4 31.3 1.0
O B:HOH408 3.4 32.8 0.7
CA C:PRO51 3.5 32.8 1.0
CB C:PRO51 3.6 33.6 1.0
O C:HOH363 3.7 31.8 0.7
CE B:MET9 3.8 52.5 1.0
CG2 C:VAL52 4.0 31.0 1.0
C C:PRO51 4.0 32.7 1.0
CD B:LYS13 4.1 49.3 1.0
CB C:PRO25 4.1 36.4 1.0
CB B:MET9 4.2 37.6 1.0
SD B:MET9 4.2 47.6 1.0
CB C:VAL52 4.3 27.0 1.0
CA C:VAL52 4.4 29.4 1.0
CG C:PRO25 4.5 36.8 1.0
N C:PRO51 4.8 29.8 1.0
CE B:LYS13 4.8 53.1 1.0
CG C:PRO51 4.8 35.9 1.0
CG B:MET9 4.9 40.9 1.0

Chlorine binding site 8 out of 9 in 7h8q

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Chlorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:30.1
occ:1.00
 O C:HOH388 3.3 22.7 0.7
N C:GLY112 3.3 30.7 1.0
CB C:TYR114 3.5 25.4 1.0
N C:TYR114 3.6 30.4 1.0
O C:DMS201 3.7 120.4 0.7
CA C:GLY112 3.7 34.0 1.0
N C:VAL113 3.8 34.0 0.7
O C:HOH411 3.9 56.8 0.7
C2 C:DMS201 3.9 122.8 0.7
S C:DMS201 3.9 125.2 0.7
N C:THR111 3.9 23.9 1.0
C C:GLY112 3.9 32.0 1.0
N C:SER110 4.0 20.3 1.0
CA C:SER110 4.0 21.7 1.0
CG C:TYR114 4.1 26.7 1.0
CG2 C:VAL113 4.1 41.0 0.7
C2 C:DMS206 4.1 99.6 1.0
CA C:TYR114 4.1 27.8 1.0
C C:SER110 4.2 23.6 1.0
C C:THR111 4.5 29.7 1.0
CD2 C:TYR114 4.5 27.8 1.0
C C:VAL113 4.6 33.3 0.7
CA C:VAL113 4.7 35.8 0.7
O C:GLY112 4.7 30.9 1.0
CD1 C:TYR114 4.8 25.1 1.0
S C:DMS206 4.8 98.2 1.0
CA C:THR111 4.8 23.3 1.0
O C:DMS206 4.9 91.5 1.0
C C:TYR114 4.9 27.7 1.0

Chlorine binding site 9 out of 9 in 7h8q

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Chlorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1079133092 (CHIKV_MACB-X1278) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:26.2
occ:1.00
 O D:HOH350 3.4 16.4 0.7
N D:GLY112 3.4 28.7 1.0
C2 D:DMS201 3.5 35.8 0.7
N D:TYR114 3.6 23.5 1.0
S D:DMS201 3.6 36.9 0.7
CB D:TYR114 3.7 21.4 1.0
CA D:GLY112 3.7 28.2 1.0
N D:VAL113 3.8 26.2 0.7
CA D:SER110 3.9 21.2 1.0
N D:SER110 3.9 19.7 1.0
O D:DMS201 3.9 36.2 0.7
N D:THR111 3.9 23.6 1.0
C D:GLY112 3.9 27.6 1.0
C D:SER110 4.0 22.9 1.0
O D:HOH392 4.1 29.4 0.7
CG D:TYR114 4.2 19.1 1.0
CA D:TYR114 4.2 21.9 1.0
C D:THR111 4.5 27.9 1.0
O D:HOH305 4.5 35.2 0.7
C2 D:DMS203 4.5 56.1 1.0
C1 D:DMS203 4.6 54.0 1.0
CG2 D:VAL113 4.6 31.5 0.7
C D:VAL113 4.6 25.4 0.7
CD2 D:TYR114 4.7 18.5 1.0
O D:GLY112 4.7 29.2 1.0
CA D:VAL113 4.8 27.8 0.7
CD1 D:TYR114 4.8 19.9 1.0
CA D:THR111 4.8 25.2 1.0
O D:SER110 4.9 23.9 1.0
O D:HOH367 4.9 24.2 0.7
C D:TYR114 5.0 23.5 1.0

Reference:

J.C.Aschenbrenner, M.Fairhead, A.S.Godoy, B.H.Balcomb, E.Capkin, A.V.Chandran, I.Dolci, M.Golding, L.Koekemoer, R.M.Lithgo, P.G.Marples, X.Ni, G.Oliva, W.Thompson, C.W.E.Tomlinson, C.Wild, M.Winokan, M.-A.E.Xavier, D.Fearon, F.Von Delft. Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain To Be Published.
Page generated: Mon Jul 29 22:47:39 2024

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