Chlorine in PDB 7h8h: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z89269461 (CHIKV_MACB-X1188)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z89269461 (CHIKV_MACB-X1188)

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 Z89269461 (CHIKV_MACB-X1188):
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 Z89269461 (CHIKV_MACB-X1188), PDB code: 7h8h 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) 75.42 / 1.44
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.093, 87.093, 85.331, 90, 90, 120
R / Rfree (%) 18.3 / 21.5

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 Z89269461 (CHIKV_MACB-X1188) (pdb code 7h8h). 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 Z89269461 (CHIKV_MACB-X1188), PDB code: 7h8h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.2
occ:1.00
 O A:HOH388 3.2 19.1 1.0
N A:GLY112 3.4 23.9 1.0
O A:DMS206 3.4 76.4 1.0
N A:TYR114 3.5 24.4 1.0
CB A:TYR114 3.6 21.6 1.0
S A:DMS206 3.7 79.9 1.0
N A:VAL113 3.7 26.2 0.5
CA A:GLY112 3.7 25.6 1.0
N A:THR111 3.8 21.1 1.0
C A:GLY112 3.9 24.9 1.0
CA A:SER110 3.9 18.5 1.0
N A:SER110 4.0 18.1 1.0
C A:SER110 4.1 20.1 1.0
CG A:TYR114 4.1 20.5 1.0
CA A:TYR114 4.1 22.0 1.0
O A:HOH409 4.2 32.6 1.0
CG2 A:VAL113 4.2 29.7 0.5
C A:THR111 4.5 25.5 1.0
C1 A:DMS206 4.5 76.0 1.0
C A:VAL113 4.5 26.7 0.5
O A:GLY112 4.6 25.3 1.0
CD2 A:TYR114 4.6 19.8 1.0
CA A:VAL113 4.6 27.3 0.5
CD1 A:TYR114 4.7 21.9 1.0
CA A:THR111 4.8 21.1 1.0
O A:HOH396 4.8 28.3 1.0
C A:TYR114 4.9 20.0 1.0
O A:SER110 5.0 21.1 1.0

Chlorine binding site 2 out of 9 in 7h8h

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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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:25.0
occ:1.00
 O A:HOH466 2.4 33.7 0.5
N A:ARG144 3.2 21.0 1.0
N A:ASP145 3.4 23.2 1.0
C1 A:DMS203 3.6 52.6 0.5
CB A:CYS143 3.7 20.5 1.0
CB A:ASP145 3.8 27.2 1.0
O A:DMS203 3.9 47.2 0.5
CE3 A:TRP148 3.9 24.3 1.0
CA A:CYS143 4.0 18.4 1.0
CA A:ARG144 4.0 23.9 1.0
C A:CYS143 4.1 18.9 1.0
CB A:TRP148 4.2 23.0 1.0
CD2 A:TRP148 4.2 24.2 1.0
C A:ARG144 4.2 26.0 1.0
CA A:ASP145 4.2 27.1 1.0
CB A:ARG144 4.3 27.4 1.0
CG A:TRP148 4.3 24.0 1.0
S A:DMS203 4.3 57.0 0.5
CZ3 A:TRP148 4.7 23.9 1.0
O A:HOH320 4.8 25.8 1.0
SG A:CYS143 4.9 21.8 1.0

Chlorine binding site 3 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:28.6
occ:1.00
 NZ A:LYS13 3.4 29.6 1.0
N A:ASP10 3.5 18.9 1.0
CB B:PRO42 3.7 29.0 1.0
C1 A:DMS211 3.7 131.2 0.6
CE A:LYS13 3.7 30.2 1.0
CG B:PRO42 3.8 27.8 1.0
CB A:ASP10 3.9 21.1 1.0
CB A:MET9 4.0 21.5 1.0
CD A:LYS13 4.0 28.7 1.0
CA A:MET9 4.0 20.5 1.0
OH B:TYR38 4.0 36.2 1.0
O A:DMS211 4.1 132.9 0.6
C A:MET9 4.3 19.4 1.0
NH2 A:ARG144 4.3 36.5 1.0
CA A:ASP10 4.3 19.0 1.0
CE2 B:TYR38 4.3 31.0 1.0
O A:HOH304 4.3 47.2 1.0
CZ B:TYR38 4.4 34.4 1.0
S A:DMS211 4.7 133.5 0.6
CZ A:ARG144 4.8 35.7 1.0

Chlorine binding site 4 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:28.0
occ:1.00
 O B:HOH734 2.7 36.8 0.5
N B:ARG144 3.2 29.1 1.0
N B:ASP145 3.5 32.5 1.0
CB B:CYS143 3.7 26.6 1.0
O B:DMS203 3.8 53.8 0.5
CB B:ASP145 3.9 36.2 1.0
CE3 B:TRP148 3.9 28.6 1.0
C1 B:DMS203 3.9 55.2 0.5
CA B:CYS143 4.0 25.0 1.0
C B:CYS143 4.0 26.6 1.0
CA B:ARG144 4.1 32.2 1.0
CB B:TRP148 4.2 29.4 1.0
CD2 B:TRP148 4.2 27.1 1.0
C B:ARG144 4.3 34.1 1.0
CB B:ARG144 4.3 33.5 1.0
CA B:ASP145 4.3 35.1 1.0
CG B:TRP148 4.3 31.4 1.0
S B:DMS203 4.4 57.3 0.5
CZ3 B:TRP148 4.7 27.0 1.0
CG B:ARG144 4.9 35.0 1.0
O B:HOH624 4.9 27.8 0.5
SG B:CYS143 5.0 29.8 1.0

Chlorine binding site 5 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:20.3
occ:1.00
 O B:HOH671 3.2 19.8 1.0
N B:GLY112 3.3 22.3 1.0
N B:TYR114 3.5 20.1 1.0
CB B:TYR114 3.6 18.3 1.0
C1 B:DMS202 3.7 34.4 0.5
CA B:GLY112 3.7 23.9 1.0
N B:VAL113 3.7 23.2 0.5
N B:THR111 3.8 20.9 1.0
C B:GLY112 3.8 23.2 1.0
CA B:SER110 3.9 18.8 1.0
O B:DMS201 4.0 55.5 0.5
N B:SER110 4.0 19.3 1.0
S B:DMS201 4.0 56.5 0.5
C B:SER110 4.1 21.9 1.0
O B:HOH702 4.1 36.3 1.0
CA B:TYR114 4.1 20.4 1.0
CG B:TYR114 4.1 18.1 1.0
CG2 B:VAL113 4.1 25.0 0.5
C B:THR111 4.4 23.8 1.0
S B:DMS202 4.5 36.1 0.5
C B:VAL113 4.5 22.5 0.5
C2 B:DMS201 4.6 56.2 0.5
O B:GLY112 4.6 22.8 1.0
CA B:VAL113 4.6 23.3 0.5
CD2 B:TYR114 4.7 18.1 1.0
CD1 B:TYR114 4.7 18.3 1.0
CA B:THR111 4.8 20.5 1.0
O B:HOH691 4.8 25.2 0.6
C B:TYR114 4.9 18.7 1.0
O B:SER110 4.9 22.0 1.0
C2 B:DMS202 5.0 36.7 0.5

Chlorine binding site 6 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:43.9
occ:1.00
 O B:HOH726 3.2 40.8 0.5
N C:VAL52 3.4 33.2 1.0
CA C:PRO51 3.5 33.8 1.0
CB C:PRO51 3.7 34.0 1.0
CD B:LYS13 3.8 42.4 1.0
CE B:MET9 3.9 39.9 1.0
C C:PRO51 4.0 35.2 1.0
CG2 C:VAL52 4.0 30.5 1.0
CB C:PRO25 4.1 35.3 1.0
CB B:MET9 4.2 37.7 1.0
CB C:VAL52 4.4 27.9 1.0
CA C:VAL52 4.5 29.5 1.0
CE B:LYS13 4.5 45.4 1.0
CG C:PRO25 4.5 36.0 1.0
SD B:MET9 4.5 42.8 1.0
N C:PRO51 4.8 30.2 1.0
CG C:PRO51 4.8 36.5 1.0

Chlorine binding site 7 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:51.9
occ:0.62
 CL C:W3Y204 0.0 51.9 0.6
C7 C:W3Y204 1.7 43.9 0.6
C6 C:W3Y204 2.7 41.8 0.6
C8 C:W3Y204 2.7 42.8 0.6
O C:GLY117 3.3 32.4 0.6
N C:ASP119 3.5 28.3 0.6
O C:HOH372 3.7 35.4 0.6
C C:LYS118 3.8 29.7 0.6
C5 C:W3Y204 4.0 42.7 0.6
C9 C:W3Y204 4.0 40.1 0.6
C C:GLY117 4.0 30.3 0.6
CA C:LYS118 4.1 29.7 0.6
CA C:ASP119 4.2 28.4 0.6
CB C:ASP119 4.2 30.0 0.6
N C:LYS118 4.3 29.6 0.6
O C:LYS118 4.4 28.2 0.6
C4 C:W3Y204 4.5 41.2 0.6

Chlorine binding site 8 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:40.8
occ:1.00
 C1 D:DMS208 3.1 62.5 0.6
N D:ARG144 3.2 34.8 0.6
S D:DMS208 3.5 63.6 0.6
CB D:CYS143 3.6 32.7 1.0
N D:ASP145 3.6 39.8 0.6
CE3 D:TRP148 3.9 36.7 1.0
CB D:ASP145 3.9 44.7 0.6
CA D:CYS143 3.9 31.2 1.0
C2 D:DMS208 4.0 62.5 0.6
CB D:TRP148 4.0 36.8 1.0
C D:CYS143 4.0 32.2 1.0
CD2 D:TRP148 4.0 39.5 1.0
CG D:TRP148 4.1 39.2 1.0
CA D:ARG144 4.1 38.6 0.6
C D:ARG144 4.3 39.2 0.6
CA D:ASP145 4.4 42.9 0.6
CB D:ARG144 4.4 42.6 0.6
CZ3 D:TRP148 4.6 40.3 1.0
SG D:CYS143 4.9 32.1 1.0
O D:DMS208 4.9 60.5 0.6
O D:HOH308 4.9 29.6 1.0
CE2 D:TRP148 4.9 41.3 1.0

Chlorine binding site 9 out of 9 in 7h8h

Go back to Chlorine Binding Sites List in 7h8h
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 Z89269461 (CHIKV_MACB-X1188)


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 Z89269461 (CHIKV_MACB-X1188) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:27.7
occ:1.00
 O D:HOH358 3.3 22.1 1.0
N D:GLY112 3.4 29.6 1.0
C2 D:DMS201 3.5 40.5 0.6
N D:TYR114 3.5 22.7 1.0
S D:DMS201 3.6 41.6 0.6
CB D:TYR114 3.6 21.4 1.0
C2 D:DMS204 3.7 47.5 0.6
N D:THR111 3.8 25.6 1.0
CA D:GLY112 3.8 29.7 1.0
N D:SER110 3.9 20.2 1.0
N D:VAL113 3.9 26.6 1.0
CA D:SER110 3.9 22.4 1.0
O D:DMS201 3.9 41.9 0.6
C D:GLY112 4.0 28.5 1.0
O D:HOH383 4.0 35.8 0.6
C D:SER110 4.0 24.6 1.0
CG D:TYR114 4.1 19.1 1.0
CA D:TYR114 4.1 20.9 1.0
C1 D:DMS204 4.4 48.4 0.6
C D:THR111 4.5 31.6 1.0
C D:VAL113 4.6 23.9 1.0
CG2 D:VAL113 4.6 36.1 1.0
CD2 D:TYR114 4.6 19.3 1.0
CA D:THR111 4.7 27.8 1.0
O D:GLY112 4.7 29.4 1.0
CD1 D:TYR114 4.7 21.0 1.0
S D:DMS204 4.8 48.3 0.6
CA D:VAL113 4.8 28.9 1.0
C D:TYR114 4.9 22.3 1.0
O D:SER110 4.9 24.7 1.0
C D:LEU109 5.0 19.9 1.0
O D:HOH372 5.0 31.5 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 22:42:17 2024

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