Chlorine in PDB 7h8x: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57169486 (CHIKV_MACB-X1320)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z57169486 (CHIKV_MACB-X1320)

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 Z57169486 (CHIKV_MACB-X1320):
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 Z57169486 (CHIKV_MACB-X1320), PDB code: 7h8x 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) 43.78 / 1.50
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.489, 87.489, 85.771, 90, 90, 120
R / Rfree (%) 18.8 / 22.2

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 Z57169486 (CHIKV_MACB-X1320) (pdb code 7h8x). 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 Z57169486 (CHIKV_MACB-X1320), PDB code: 7h8x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.9
occ:1.00
 O A:HOH384 3.2 21.9 0.5
N A:GLY112 3.4 27.7 1.0
O A:DMS206 3.5 70.0 1.0
N A:TYR114 3.5 25.0 1.0
S A:DMS206 3.6 69.0 1.0
CB A:TYR114 3.7 23.7 1.0
CA A:GLY112 3.8 28.8 1.0
N A:VAL113 3.8 29.6 1.0
CA A:SER110 3.8 20.7 1.0
N A:SER110 3.9 20.4 1.0
N A:THR111 3.9 22.8 1.0
C A:GLY112 3.9 27.6 1.0
C A:SER110 4.1 21.9 1.0
O A:HOH409 4.1 33.4 0.5
CG A:TYR114 4.2 22.1 1.0
CA A:TYR114 4.2 23.2 1.0
C1 A:DMS206 4.3 69.6 1.0
C A:VAL113 4.5 29.9 1.0
C A:THR111 4.5 27.6 1.0
CD2 A:TYR114 4.6 21.7 1.0
CG2 A:VAL113 4.6 33.9 1.0
O A:GLY112 4.7 27.4 1.0
CA A:VAL113 4.7 29.7 1.0
CD1 A:TYR114 4.8 24.7 1.0
CA A:THR111 4.8 24.1 1.0
O A:HOH370 4.9 28.1 0.5
C A:TYR114 4.9 22.8 1.0
O A:SER110 5.0 25.0 1.0
C A:LEU109 5.0 20.2 1.0
C1 A:DMS202 5.0 39.8 1.0

Chlorine binding site 2 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:30.9
occ:1.00
 N A:ARG144 3.2 25.9 1.0
O A:HOH426 3.3 30.3 0.5
N A:ASP145 3.5 26.0 1.0
CB A:CYS143 3.7 24.4 1.0
CB A:ASP145 3.8 32.3 1.0
C1 A:DMS203 3.8 60.9 1.0
O A:DMS203 3.9 56.6 1.0
CE3 A:TRP148 4.0 27.5 1.0
CA A:CYS143 4.0 23.5 1.0
CA A:ARG144 4.1 26.7 1.0
C A:CYS143 4.1 23.7 1.0
CD2 A:TRP148 4.1 28.4 1.0
CB A:TRP148 4.2 28.6 1.0
S A:DMS203 4.2 72.3 1.0
CG A:TRP148 4.2 29.1 1.0
C A:ARG144 4.2 28.2 1.0
CA A:ASP145 4.3 31.8 1.0
CB A:ARG144 4.3 31.3 1.0
CZ3 A:TRP148 4.8 27.2 1.0
O A:HOH325 4.9 27.0 1.0
SG A:CYS143 4.9 24.9 1.0
O A:ASP145 5.0 29.4 1.0

Chlorine binding site 3 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:40.3
occ:1.00
 N A:ASP10 3.4 22.2 1.0
C1 A:DMS211 3.5 40.6 0.6
NZ A:LYS13 3.6 40.6 1.0
CE A:LYS13 3.6 44.6 1.0
CB B:PRO42 3.6 38.2 1.0
CG B:PRO42 3.8 34.5 1.0
CB A:ASP10 3.9 25.7 1.0
CB A:MET9 3.9 25.5 1.0
CA A:MET9 4.0 24.2 1.0
OH B:TYR38 4.0 46.6 1.0
CD A:LYS13 4.1 39.7 1.0
NH2 A:ARG144 4.1 45.6 1.0
C A:MET9 4.2 21.2 1.0
CA A:ASP10 4.3 23.4 1.0
O A:DMS211 4.4 41.0 0.6
CZ B:TYR38 4.4 42.7 1.0
CE2 B:TYR38 4.5 36.3 1.0
O A:HOH303 4.6 52.8 0.5
CZ A:ARG144 4.7 40.5 1.0
S A:DMS211 4.7 40.1 0.6

Chlorine binding site 4 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:39.1
occ:1.00
 N B:ARG144 3.2 40.0 1.0
O B:HOH350 3.4 49.2 0.5
N B:ASP145 3.5 40.8 1.0
CB B:CYS143 3.7 34.0 1.0
C1 B:DMS203 3.8 56.1 0.5
CB B:ASP145 4.0 44.7 1.0
O B:DMS203 4.0 54.9 0.5
CE3 B:TRP148 4.0 32.6 1.0
CA B:CYS143 4.0 32.6 1.0
C B:CYS143 4.1 36.1 1.0
CA B:ARG144 4.1 41.4 1.0
CD2 B:TRP148 4.2 33.9 1.0
CB B:TRP148 4.2 35.0 1.0
CB B:ARG144 4.3 43.8 1.0
C B:ARG144 4.3 43.5 1.0
CG B:TRP148 4.3 37.4 1.0
CA B:ASP145 4.4 45.2 1.0
S B:DMS203 4.5 58.0 0.5
CZ3 B:TRP148 4.7 29.9 1.0

Chlorine binding site 5 out of 9 in 7h8x

Go back to Chlorine Binding Sites List in 7h8x
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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:22.6
occ:1.00
 O B:HOH338 3.1 20.4 0.5
N B:GLY112 3.3 25.2 1.0
N B:TYR114 3.5 24.1 1.0
CB B:TYR114 3.6 21.0 1.0
CA B:GLY112 3.6 26.9 1.0
N B:VAL113 3.8 26.4 0.5
O B:DMS201 3.8 41.8 0.5
C B:GLY112 3.8 26.5 1.0
N B:THR111 3.9 22.4 1.0
CA B:SER110 3.9 20.7 1.0
N B:SER110 4.0 21.5 1.0
C1 B:DMS202 4.1 35.8 0.5
C B:SER110 4.1 24.0 1.0
CA B:TYR114 4.1 23.4 1.0
S B:DMS201 4.1 39.4 0.5
CG B:TYR114 4.1 20.7 1.0
CG2 B:VAL113 4.2 28.5 0.5
O B:HOH397 4.4 30.6 0.5
C B:THR111 4.5 27.0 1.0
C B:VAL113 4.5 25.4 0.5
O B:GLY112 4.6 26.1 1.0
CD2 B:TYR114 4.6 21.1 1.0
CA B:VAL113 4.6 26.6 0.5
O B:HOH373 4.7 31.1 0.6
CD1 B:TYR114 4.7 21.5 1.0
CA B:THR111 4.8 24.1 1.0
C B:TYR114 4.9 22.5 1.0
O B:SER110 4.9 23.3 1.0
S B:DMS202 4.9 36.3 0.5
C2 B:DMS201 4.9 41.2 0.5
C2 B:DMS202 4.9 36.9 0.5

Chlorine binding site 6 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:48.0
occ:1.00
 N C:ARG144 3.3 36.0 1.0
N C:ASP145 3.5 39.2 1.0
CB C:CYS143 3.7 29.7 1.0
CB C:ASP145 3.8 40.1 1.0
CE3 C:TRP148 3.9 33.5 1.0
O C:HOH440 3.9 50.6 1.0
CB C:TRP148 4.0 32.8 1.0
CD2 C:TRP148 4.1 35.8 1.0
CA C:CYS143 4.1 31.3 1.0
CG C:TRP148 4.1 37.6 1.0
CA C:ARG144 4.1 36.5 1.0
C C:CYS143 4.2 33.7 1.0
CB C:ARG144 4.2 43.9 1.0
C C:ARG144 4.3 40.3 1.0
CA C:ASP145 4.3 41.9 1.0
CZ3 C:TRP148 4.7 33.4 1.0
SG C:CYS143 4.9 29.8 1.0
CG C:ARG144 4.9 53.2 1.0
O C:HOH330 4.9 28.8 1.0
O C:ASP145 5.0 34.4 1.0
CE2 C:TRP148 5.0 39.8 1.0

Chlorine binding site 7 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:57.6
occ:1.00
 O B:HOH387 3.4 34.0 0.6
N C:VAL52 3.4 34.6 1.0
CA C:PRO51 3.5 36.6 1.0
O C:HOH337 3.6 31.0 0.6
CB C:PRO51 3.6 37.7 1.0
CD B:LYS13 3.8 54.0 1.0
C C:PRO51 4.0 37.2 1.0
CG2 C:VAL52 4.0 32.6 1.0
CB B:MET9 4.2 46.3 1.0
SD B:MET9 4.2 55.8 1.0
CB C:PRO25 4.3 39.9 1.0
CE B:MET9 4.4 59.0 1.0
CB C:VAL52 4.4 29.7 1.0
CE B:LYS13 4.5 55.7 1.0
CA C:VAL52 4.5 31.2 1.0
CG C:PRO25 4.7 40.5 1.0
CG C:PRO51 4.8 40.6 1.0
N C:PRO51 4.8 32.8 1.0
CG B:MET9 4.9 49.8 1.0
CG B:LYS13 5.0 53.2 1.0

Chlorine binding site 8 out of 9 in 7h8x

Go back to Chlorine Binding Sites List in 7h8x
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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:32.1
occ:1.00
 O C:HOH383 3.2 27.5 0.5
N C:GLY112 3.4 34.4 1.0
O C:DMS201 3.5 84.7 1.0
CB C:TYR114 3.6 31.4 1.0
N C:TYR114 3.6 34.1 1.0
S C:DMS201 3.8 101.0 1.0
N C:VAL113 3.9 40.3 1.0
CA C:GLY112 3.9 37.5 1.0
N C:THR111 3.9 25.9 1.0
C2 C:DMS201 4.0 93.8 1.0
N C:SER110 4.0 23.0 1.0
CA C:SER110 4.0 23.6 1.0
C C:GLY112 4.1 36.1 1.0
CG C:TYR114 4.1 32.4 1.0
CA C:TYR114 4.2 32.1 1.0
C C:SER110 4.2 25.3 1.0
C2 C:DMS206 4.3 87.5 1.0
O C:DMS206 4.4 88.0 1.0
CG2 C:VAL113 4.5 48.9 1.0
C C:THR111 4.5 32.0 1.0
CD2 C:TYR114 4.6 32.5 1.0
C C:VAL113 4.6 40.8 1.0
CA C:VAL113 4.8 43.4 1.0
S C:DMS206 4.8 88.1 1.0
O C:GLY112 4.8 36.2 1.0
CD1 C:TYR114 4.8 32.5 1.0
CA C:THR111 4.9 25.8 1.0
C C:TYR114 4.9 33.1 1.0
CB C:ALA22 5.0 28.6 1.0

Chlorine binding site 9 out of 9 in 7h8x

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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 Z57169486 (CHIKV_MACB-X1320)


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 Z57169486 (CHIKV_MACB-X1320) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:48.6
occ:1.00
 N D:ARG144 3.3 39.1 0.6
CB D:CYS143 3.7 36.3 1.0
CE3 D:TRP148 3.9 44.7 1.0
CD2 D:TRP148 3.9 48.1 1.0
N D:ASP145 3.9 42.1 1.0
CB D:TRP148 3.9 41.8 1.0
CB D:ARG144 3.9 45.7 0.6
CG D:TRP148 3.9 46.5 1.0
CB D:ASP145 4.0 49.2 1.0
CA D:CYS143 4.0 34.4 1.0
CA D:ARG144 4.1 41.6 0.6
C D:CYS143 4.2 36.4 1.0
C D:ARG144 4.4 42.7 0.6
CA D:ASP145 4.6 47.8 1.0
CZ3 D:TRP148 4.6 46.8 1.0
CE2 D:TRP148 4.7 50.8 1.0
CD1 D:TRP148 4.8 52.2 1.0
O D:HOH315 4.9 31.2 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 22:51:06 2024

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