Chlorine in PDB 7h7a: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z26333434 (CHIKV_MACB-X0620)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z26333434 (CHIKV_MACB-X0620)

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 Z26333434 (CHIKV_MACB-X0620):
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 Z26333434 (CHIKV_MACB-X0620), PDB code: 7h7a 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) 75.74 / 1.36
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.46, 87.46, 85.798, 90, 90, 120
R / Rfree (%) 17.8 / 20.4

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 Z26333434 (CHIKV_MACB-X0620) (pdb code 7h7a). 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 Z26333434 (CHIKV_MACB-X0620), PDB code: 7h7a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:19.2
occ:1.00
 O A:HOH387 3.3 18.0 1.0
N A:GLY112 3.4 20.1 1.0
O A:DMS206 3.5 62.3 1.0
N A:TYR114 3.6 19.5 1.0
S A:DMS206 3.7 64.5 1.0
CB A:TYR114 3.7 17.2 1.0
CA A:GLY112 3.7 21.3 1.0
N A:VAL113 3.7 22.1 1.0
C A:GLY112 3.8 19.4 1.0
N A:THR111 3.9 16.5 1.0
CA A:SER110 3.9 16.0 1.0
N A:SER110 3.9 15.1 1.0
C A:SER110 4.1 16.3 1.0
CG A:TYR114 4.2 17.1 1.0
O A:HOH426 4.2 30.9 1.0
CA A:TYR114 4.2 17.4 1.0
S A:DMS202 4.4 40.8 0.5
C1 A:DMS206 4.5 62.3 1.0
C A:THR111 4.5 20.1 1.0
C1 A:DMS202 4.5 40.4 0.5
C A:VAL113 4.5 24.2 1.0
O A:GLY112 4.6 21.9 1.0
CG2 A:VAL113 4.6 28.9 1.0
CA A:VAL113 4.6 23.7 1.0
CD2 A:TYR114 4.7 16.6 1.0
CD1 A:TYR114 4.8 17.6 1.0
CA A:THR111 4.8 17.4 1.0
O A:HOH338 4.9 26.6 1.0
C A:TYR114 5.0 17.1 1.0
O A:SER110 5.0 18.4 1.0

Chlorine binding site 2 out of 9 in 7h7a

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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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:21.5
occ:1.00
 N A:ARG144 3.2 18.4 1.0
O A:HOH403 3.4 20.3 0.5
N A:ASP145 3.5 21.0 0.5
CB A:CYS143 3.7 18.4 1.0
O A:DMS203 3.8 53.5 0.5
C1 A:DMS203 3.8 57.3 0.5
CB A:ASP145 3.9 22.7 0.5
CE3 A:TRP148 4.0 20.0 1.0
CA A:CYS143 4.1 16.0 1.0
CA A:ARG144 4.1 19.1 1.0
C A:CYS143 4.1 16.1 1.0
CD2 A:TRP148 4.2 20.4 1.0
C A:ARG144 4.2 22.0 1.0
CB A:TRP148 4.2 21.1 1.0
S A:DMS203 4.3 61.5 0.5
CA A:ASP145 4.3 22.4 0.5
CG A:TRP148 4.3 21.1 1.0
CB A:ARG144 4.4 20.9 1.0
CZ3 A:TRP148 4.7 19.9 1.0
O A:HOH322 4.9 23.6 1.0
SG A:CYS143 4.9 19.8 1.0

Chlorine binding site 3 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:25.1
occ:1.00
 NZ A:LYS13 3.4 24.9 1.0
N A:ASP10 3.5 16.8 1.0
CB B:PRO42 3.7 24.2 1.0
C1 A:DMS211 3.8 37.6 0.7
CG B:PRO42 3.8 23.8 1.0
CE A:LYS13 3.9 25.0 1.0
CB A:ASP10 3.9 18.8 1.0
CD A:LYS13 3.9 25.4 1.0
CB A:MET9 3.9 18.4 1.0
CA A:MET9 4.0 17.5 1.0
OH B:TYR38 4.1 33.8 1.0
O A:HOH315 4.2 45.6 1.0
C A:MET9 4.3 16.2 1.0
NH2 A:ARG144 4.3 33.7 1.0
CA A:ASP10 4.3 16.9 1.0
CE2 B:TYR38 4.3 27.9 1.0
O A:DMS211 4.4 38.6 0.7
CZ B:TYR38 4.5 31.6 1.0
CZ A:ARG144 4.8 31.6 1.0
S A:DMS211 4.9 40.6 0.7

Chlorine binding site 4 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:26.8
occ:1.00
 N B:ARG144 3.3 27.0 0.7
O B:HOH401 3.3 26.0 0.7
N B:ASP145 3.6 27.9 0.7
C1 B:DMS203 3.7 59.2 1.0
CB B:CYS143 3.8 24.3 1.0
O B:DMS203 3.9 55.2 1.0
CB B:ASP145 3.9 32.9 0.7
CE3 B:TRP148 4.0 25.4 1.0
CA B:CYS143 4.0 24.1 1.0
C B:CYS143 4.1 25.6 1.0
CA B:ARG144 4.2 28.4 0.7
CD2 B:TRP148 4.2 25.9 1.0
CB B:TRP148 4.3 26.4 1.0
C B:ARG144 4.3 29.9 0.7
S B:DMS203 4.3 63.3 1.0
CA B:ASP145 4.4 32.0 0.7
CB B:ARG144 4.4 28.9 0.7
CG B:TRP148 4.4 28.7 1.0
CZ3 B:TRP148 4.7 24.4 1.0
C2 B:DMS201 4.9 72.0 0.7
SG B:CYS143 5.0 29.1 1.0
O B:HOH314 5.0 25.5 1.0

Chlorine binding site 5 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:16.9
occ:1.00
 O B:HOH366 3.3 18.6 1.0
N B:GLY112 3.3 18.5 1.0
N B:TYR114 3.5 17.9 1.0
CA B:GLY112 3.7 20.7 1.0
CB B:TYR114 3.7 16.5 1.0
N B:VAL113 3.7 20.4 1.0
S B:DMS201 3.8 74.2 0.7
C B:GLY112 3.8 19.6 1.0
O B:DMS201 3.9 74.1 0.7
N B:THR111 3.9 18.0 1.0
CA B:SER110 3.9 15.6 1.0
N B:SER110 4.0 16.0 1.0
C1 B:DMS202 4.0 42.4 0.7
C B:SER110 4.1 17.9 1.0
O B:HOH412 4.1 33.1 1.0
CG B:TYR114 4.2 15.9 1.0
CA B:TYR114 4.2 18.3 1.0
C B:THR111 4.4 19.1 1.0
C B:VAL113 4.5 22.8 1.0
O B:GLY112 4.6 20.1 1.0
CD2 B:TYR114 4.7 16.1 1.0
CA B:VAL113 4.7 20.8 1.0
CG2 B:VAL113 4.7 22.8 1.0
CD1 B:TYR114 4.8 16.4 1.0
O B:HOH358 4.8 31.8 1.0
CA B:THR111 4.8 18.1 1.0
S B:DMS202 4.8 45.3 0.7
C1 B:DMS201 4.9 69.9 0.7
C B:TYR114 4.9 17.9 1.0
O B:SER110 4.9 18.6 1.0

Chlorine binding site 6 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.5
occ:1.00
 O B:HOH414 3.4 28.3 0.7
N C:VAL52 3.4 24.4 1.0
CA C:PRO51 3.6 26.9 1.0
CB C:PRO51 3.8 26.6 1.0
CG2 C:VAL52 4.0 26.1 1.0
C C:PRO51 4.0 28.2 1.0
O C:HOH327 4.1 44.7 1.0
CB B:MET9 4.1 39.9 1.0
CB C:PRO25 4.1 28.0 1.0
CD B:LYS13 4.2 36.4 0.7
CB C:VAL52 4.3 23.6 1.0
SD B:MET9 4.4 44.3 1.0
CE B:MET9 4.4 40.7 1.0
CA C:VAL52 4.4 24.5 1.0
CG C:PRO25 4.5 28.9 1.0
N C:PRO51 4.8 25.1 1.0
CG C:PRO51 4.8 29.5 1.0
CG B:MET9 4.9 38.0 1.0

Chlorine binding site 7 out of 9 in 7h7a

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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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl205

b:21.5
occ:0.66
 N C:GLY112 3.3 22.9 1.0
N C:TYR114 3.4 25.3 1.0
O C:HOH380 3.4 21.3 1.0
N C:VAL113 3.5 28.8 0.7
CB C:TYR114 3.6 21.7 1.0
O C:DMS201 3.7 55.3 1.0
CA C:GLY112 3.7 27.0 1.0
C C:GLY112 3.8 27.3 1.0
O C:HOH362 3.9 33.9 0.7
C2 C:DMS201 3.9 75.4 1.0
S C:DMS201 3.9 79.0 1.0
CG1 C:VAL113 3.9 35.0 0.7
N C:THR111 4.0 19.1 1.0
CA C:TYR114 4.1 22.9 1.0
CG C:TYR114 4.1 21.4 1.0
C2 C:DMS204 4.1 125.6 0.7
CA C:SER110 4.1 17.3 1.0
N C:SER110 4.2 17.2 1.0
C C:SER110 4.3 18.7 1.0
C C:VAL113 4.3 28.2 0.7
CA C:VAL113 4.4 30.8 0.7
C C:THR111 4.5 22.5 1.0
O C:GLY112 4.6 24.9 1.0
S C:DMS204 4.6 127.5 0.7
CD2 C:TYR114 4.6 24.1 1.0
CD1 C:TYR114 4.7 23.1 1.0
CB C:VAL113 4.8 32.9 0.7
C C:TYR114 4.8 21.5 1.0
O C:DMS204 4.9 125.5 0.7
CA C:THR111 4.9 19.2 1.0

Chlorine binding site 8 out of 9 in 7h7a

Go back to Chlorine Binding Sites List in 7h7a
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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:36.4
occ:1.00
 N D:ARG144 3.2 30.4 1.0
CB D:CYS143 3.7 30.0 1.0
N D:ASP145 3.7 35.6 1.0
CE3 D:TRP148 4.0 32.1 1.0
CB D:ASP145 4.0 40.8 1.0
CA D:CYS143 4.0 26.9 1.0
C D:CYS143 4.1 27.3 1.0
CB D:TRP148 4.1 31.7 1.0
CA D:ARG144 4.2 32.5 1.0
CD2 D:TRP148 4.2 34.8 1.0
CG D:TRP148 4.3 34.0 1.0
C D:ARG144 4.4 37.1 1.0
CB D:ARG144 4.5 38.9 1.0
CA D:ASP145 4.5 39.5 1.0
CZ3 D:TRP148 4.7 34.1 1.0
SG D:CYS143 4.9 30.5 1.0
O D:HOH304 4.9 27.7 1.0

Chlorine binding site 9 out of 9 in 7h7a

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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 Z26333434 (CHIKV_MACB-X0620)


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 Z26333434 (CHIKV_MACB-X0620) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:21.3
occ:1.00
 O D:HOH362 3.3 20.9 1.0
N D:GLY112 3.3 22.8 1.0
N D:TYR114 3.5 19.6 1.0
C2 D:DMS201 3.6 49.2 1.0
CB D:TYR114 3.7 17.6 1.0
CA D:GLY112 3.7 24.0 1.0
S D:DMS201 3.7 55.2 1.0
N D:VAL113 3.8 22.8 1.0
N D:THR111 3.9 21.0 1.0
C D:GLY112 3.9 25.3 1.0
N D:SER110 3.9 17.3 1.0
CA D:SER110 3.9 18.1 1.0
O D:DMS201 4.0 45.6 1.0
C D:SER110 4.0 21.2 1.0
O D:HOH391 4.1 32.9 0.7
CG D:TYR114 4.2 16.8 1.0
CA D:TYR114 4.2 18.2 1.0
C2 D:DMS204 4.3 54.8 1.0
C D:THR111 4.5 24.5 1.0
C1 D:DMS204 4.5 52.4 1.0
C D:VAL113 4.5 20.9 1.0
CG2 D:VAL113 4.6 30.9 1.0
O D:GLY112 4.6 25.0 1.0
CD2 D:TYR114 4.7 17.5 1.0
CA D:VAL113 4.7 24.5 1.0
CA D:THR111 4.8 22.0 1.0
CD1 D:TYR114 4.8 17.3 1.0
O D:SER110 4.9 20.7 1.0
C D:TYR114 4.9 19.9 1.0
C D:LEU109 5.0 16.9 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 22:25:09 2024

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