Chlorine in PDB 7h8s: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)

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 Z104507896 (CHIKV_MACB-X1298):
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 Z104507896 (CHIKV_MACB-X1298), PDB code: 7h8s 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) 75.70 / 1.50
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.41, 87.41, 85.786, 90, 90, 120
R / Rfree (%) 18.4 / 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 Z104507896 (CHIKV_MACB-X1298) (pdb code 7h8s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 Z104507896 (CHIKV_MACB-X1298), PDB code: 7h8s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 1 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:24.9
occ:1.00
 O A:HOH376 3.3 19.7 0.5
N A:GLY112 3.3 24.2 1.0
N A:TYR114 3.5 25.0 1.0
O A:DMS206 3.6 78.3 1.0
S A:DMS206 3.7 77.0 1.0
CB A:TYR114 3.7 21.4 1.0
CA A:GLY112 3.7 25.4 1.0
N A:VAL113 3.7 27.1 1.0
C A:GLY112 3.9 24.4 1.0
N A:THR111 3.9 21.1 1.0
CA A:SER110 3.9 19.6 1.0
N A:SER110 3.9 19.7 1.0
C A:SER110 4.1 20.2 1.0
O A:HOH412 4.1 32.2 0.5
CG A:TYR114 4.2 20.9 1.0
CA A:TYR114 4.2 22.1 1.0
C A:THR111 4.5 25.2 1.0
C1 A:DMS206 4.5 73.4 1.0
C A:VAL113 4.5 28.7 1.0
O A:GLY112 4.6 25.7 1.0
CG2 A:VAL113 4.6 34.9 1.0
CD2 A:TYR114 4.6 20.3 1.0
CA A:VAL113 4.7 28.9 1.0
C1 A:DMS202 4.7 42.9 1.0
CD1 A:TYR114 4.8 22.1 1.0
CA A:THR111 4.8 23.4 1.0
C A:TYR114 4.9 21.5 1.0
O A:SER110 4.9 22.7 1.0
O A:HOH373 5.0 28.1 0.5

Chlorine binding site 2 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 2 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:28.4
occ:1.00
 N A:ARG144 3.2 23.7 1.0
O A:HOH410 3.3 23.6 0.6
N A:ASP145 3.4 25.8 1.0
CB A:CYS143 3.7 23.1 1.0
CB A:ASP145 3.8 28.3 1.0
O A:DMS203 3.9 52.5 1.0
CE3 A:TRP148 4.0 26.2 1.0
CA A:CYS143 4.0 21.7 1.0
CA A:ARG144 4.1 26.0 1.0
C1 A:DMS203 4.1 58.4 1.0
C A:CYS143 4.1 21.2 1.0
C A:ARG144 4.2 27.9 1.0
CB A:TRP148 4.2 27.0 1.0
CD2 A:TRP148 4.2 26.8 1.0
CA A:ASP145 4.2 29.8 1.0
CG A:TRP148 4.3 28.4 1.0
CB A:ARG144 4.3 30.8 1.0
S A:DMS203 4.5 72.0 1.0
CZ3 A:TRP148 4.8 25.3 1.0
O A:HOH325 4.9 25.2 1.0
SG A:CYS143 4.9 24.0 1.0

Chlorine binding site 3 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 3 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:34.3
occ:1.00
 N A:ASP10 3.4 22.1 1.0
NZ A:LYS13 3.5 34.2 1.0
C1 A:DMS211 3.6 50.0 1.0
CB B:PRO42 3.7 34.4 1.0
CG B:PRO42 3.8 31.2 1.0
CB A:MET9 3.9 22.6 1.0
CE A:LYS13 3.9 36.4 1.0
CB A:ASP10 3.9 24.5 1.0
CA A:MET9 3.9 21.1 1.0
CD A:LYS13 4.0 33.4 1.0
OH B:TYR38 4.1 42.3 1.0
C A:MET9 4.2 21.7 1.0
NH2 A:ARG144 4.2 41.4 1.0
O A:DMS211 4.3 49.5 1.0
CA A:ASP10 4.3 21.6 1.0
CE2 B:TYR38 4.4 34.8 1.0
CZ B:TYR38 4.5 40.0 1.0
O A:HOH303 4.6 39.9 0.6
S A:DMS211 4.7 52.1 1.0
CZ A:ARG144 4.8 40.0 1.0

Chlorine binding site 4 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 4 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:21.3
occ:1.00
 O B:HOH420 3.1 34.3 0.6
O B:HOH352 3.2 23.0 0.6
N B:GLY112 3.3 22.6 1.0
N B:TYR114 3.5 22.2 1.0
CA B:GLY112 3.6 25.0 1.0
CB B:TYR114 3.7 19.4 1.0
N B:VAL113 3.7 24.5 0.6
C B:GLY112 3.8 24.1 1.0
N B:THR111 3.9 22.0 1.0
CA B:SER110 3.9 20.1 1.0
N B:SER110 4.0 19.9 1.0
C1 B:DMS201 4.0 50.9 1.0
C B:SER110 4.1 23.3 1.0
CA B:TYR114 4.1 21.9 1.0
CG B:TYR114 4.2 19.3 1.0
O B:HOH390 4.2 25.7 0.6
C B:THR111 4.4 24.8 1.0
CG2 B:VAL113 4.5 28.2 0.6
C B:VAL113 4.5 24.0 0.6
O B:GLY112 4.5 24.0 1.0
CA B:VAL113 4.7 25.4 0.6
CD2 B:TYR114 4.7 19.3 1.0
CD1 B:TYR114 4.8 20.1 1.0
O B:HOH379 4.8 29.4 0.6
CA B:THR111 4.8 22.5 1.0
C B:TYR114 4.9 21.3 1.0
O B:SER110 4.9 22.7 1.0
S B:DMS201 5.0 47.8 1.0

Chlorine binding site 5 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 5 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:46.7
occ:1.00
 N C:VAL52 3.4 31.4 1.0
O B:HOH376 3.4 35.5 0.6
CA C:PRO51 3.5 32.6 1.0
CB C:PRO51 3.6 33.3 1.0
O C:HOH344 3.7 32.0 0.6
CD B:LYS13 3.9 45.4 1.0
CG2 C:VAL52 4.0 30.2 1.0
C C:PRO51 4.0 32.8 1.0
CB B:MET9 4.1 44.6 1.0
CB C:PRO25 4.1 35.1 1.0
SD B:MET9 4.3 54.0 1.0
CB C:VAL52 4.4 28.1 1.0
CE B:MET9 4.4 45.5 1.0
CA C:VAL52 4.5 28.9 1.0
CE B:LYS13 4.5 47.1 1.0
CG C:PRO25 4.6 36.0 1.0
N C:PRO51 4.8 29.3 1.0
CG C:PRO51 4.8 35.3 1.0
CG B:MET9 4.8 45.4 1.0

Chlorine binding site 6 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 6 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:33.9
occ:0.65
 O C:HOH363 2.8 24.8 0.7
O C:HOH448 3.1 57.6 0.7
N C:GLY112 3.4 30.2 1.0
CB C:TYR114 3.7 26.6 1.0
N C:THR111 3.7 24.1 1.0
N C:SER110 3.8 21.7 1.0
O C:HOH324 3.8 34.8 0.7
C2 C:DMS204 3.8 89.9 0.7
N C:TYR114 3.9 28.9 1.0
CA C:SER110 3.9 21.7 1.0
CA C:GLY112 4.0 33.0 1.0
C C:SER110 4.1 22.4 1.0
N C:VAL113 4.2 35.9 1.0
CG C:TYR114 4.2 28.5 1.0
C C:GLY112 4.3 33.1 1.0
CA C:TYR114 4.4 28.1 1.0
C C:THR111 4.5 30.9 1.0
CD2 C:TYR114 4.6 29.9 1.0
CA C:THR111 4.7 24.3 1.0
CB C:ALA22 4.8 24.2 1.0
O C:HOH387 4.8 36.7 0.7
C C:LEU109 4.8 20.1 1.0
C C:VAL113 4.9 37.8 1.0
CG2 C:VAL113 4.9 45.7 1.0
O C:LEU108 5.0 23.1 1.0
CD1 C:TYR114 5.0 30.5 1.0

Chlorine binding site 7 out of 7 in 7h8s

Go back to Chlorine Binding Sites List in 7h8s
Chlorine binding site 7 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104507896 (CHIKV_MACB-X1298)


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 Z104507896 (CHIKV_MACB-X1298) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:25.4
occ:0.59
 N D:TYR114 3.3 23.9 1.0
N D:GLY112 3.5 28.9 1.0
N D:VAL113 3.6 27.7 1.0
O D:HOH345 3.6 18.9 0.6
CB D:TYR114 3.6 22.7 1.0
CA D:GLY112 3.7 29.3 1.0
C D:GLY112 3.8 30.4 1.0
C2 D:DMS203 3.9 53.8 0.6
CG D:TYR114 4.0 20.4 1.0
CA D:TYR114 4.1 22.5 1.0
O D:HOH403 4.1 33.8 0.6
C1 D:DMS203 4.1 53.3 0.6
N D:THR111 4.2 25.4 1.0
CA D:SER110 4.2 22.5 1.0
CG2 D:VAL113 4.2 36.5 1.0
C D:VAL113 4.3 24.5 1.0
N D:SER110 4.3 20.7 1.0
C D:SER110 4.4 24.0 1.0
CA D:VAL113 4.4 28.9 1.0
CD1 D:TYR114 4.5 22.1 1.0
CD2 D:TYR114 4.6 20.2 1.0
O D:GLY112 4.6 28.1 1.0
C D:THR111 4.7 29.1 1.0
S D:DMS203 4.7 53.5 0.6
O D:HOH355 4.9 21.8 0.6
C D:TYR114 4.9 24.6 1.0
CB D:VAL113 5.0 37.0 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 22:48:32 2024

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