Chlorine in PDB 7h8o: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)

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 Z1203748449 (CHIKV_MACB-X1268):
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 Z1203748449 (CHIKV_MACB-X1268), PDB code: 7h8o 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) 56.86 / 1.47
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.67, 87.67, 85.592, 90, 90, 120
R / Rfree (%) 18.8 / 22.6

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 Z1203748449 (CHIKV_MACB-X1268) (pdb code 7h8o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 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 Z1203748449 (CHIKV_MACB-X1268), PDB code: 7h8o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 7h8o

Go back to Chlorine Binding Sites List in 7h8o
Chlorine binding site 1 out of 5 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)


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 Z1203748449 (CHIKV_MACB-X1268) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.6
occ:1.00
 O A:HOH410 2.9 20.4 0.6
N A:GLY112 3.4 27.6 1.0
N A:TYR114 3.5 25.2 1.0
O A:DMS206 3.6 60.2 0.6
S A:DMS206 3.6 63.4 0.6
CB A:TYR114 3.7 22.2 1.0
CA A:GLY112 3.7 27.9 1.0
N A:VAL113 3.8 27.9 1.0
CA A:SER110 3.8 20.2 1.0
C A:GLY112 3.9 26.6 1.0
N A:SER110 3.9 19.5 1.0
N A:THR111 3.9 24.0 1.0
O A:HOH390 4.0 27.4 0.6
C A:SER110 4.1 22.1 1.0
CA A:TYR114 4.2 22.3 1.0
CG A:TYR114 4.2 22.8 1.0
C1 A:DMS206 4.2 62.2 0.6
C A:VAL113 4.5 29.6 1.0
C A:THR111 4.6 27.0 1.0
C1 A:DMS202 4.6 47.3 0.6
O A:GLY112 4.6 26.8 1.0
CD2 A:TYR114 4.6 22.0 1.0
S A:DMS202 4.7 48.5 0.6
CG2 A:VAL113 4.7 34.3 1.0
CA A:VAL113 4.7 30.2 1.0
CD1 A:TYR114 4.8 24.7 1.0
CA A:THR111 4.9 24.1 1.0
C A:TYR114 4.9 21.2 1.0

Chlorine binding site 2 out of 5 in 7h8o

Go back to Chlorine Binding Sites List in 7h8o
Chlorine binding site 2 out of 5 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)


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 Z1203748449 (CHIKV_MACB-X1268) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:31.6
occ:1.00
 N A:ARG144 3.2 25.8 0.6
O A:HOH421 3.3 28.5 0.6
C1 A:DMS203 3.5 63.5 0.6
N A:ASP145 3.6 26.4 0.6
O A:DMS203 3.7 61.8 0.6
CB A:CYS143 3.7 25.6 1.0
CB A:ASP145 3.9 29.6 0.6
CE3 A:TRP148 4.0 28.9 1.0
CA A:CYS143 4.0 23.8 1.0
S A:DMS203 4.1 68.2 0.6
C A:CYS143 4.1 23.0 1.0
CA A:ARG144 4.1 28.1 0.6
C A:ARG144 4.2 28.5 0.6
CB A:TRP148 4.2 27.0 1.0
CD2 A:TRP148 4.2 25.8 1.0
CG A:TRP148 4.3 29.1 1.0
CB A:ARG144 4.4 30.9 0.6
CA A:ASP145 4.4 28.6 0.6
CZ3 A:TRP148 4.7 25.7 1.0
O A:HOH327 4.9 26.8 1.0
SG A:CYS143 4.9 25.0 1.0

Chlorine binding site 3 out of 5 in 7h8o

Go back to Chlorine Binding Sites List in 7h8o
Chlorine binding site 3 out of 5 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)


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 Z1203748449 (CHIKV_MACB-X1268) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:40.8
occ:1.00
 CE A:LYS13 3.4 37.0 0.6
N A:ASP10 3.5 22.5 1.0
NZ A:LYS13 3.5 39.4 0.6
CB B:PRO42 3.5 35.1 0.6
C1 A:DMS211 3.6 43.3 0.6
CG B:PRO42 3.8 35.5 0.6
NH2 A:ARG144 3.8 32.5 0.6
CB A:ASP10 3.9 24.1 1.0
CB A:MET9 3.9 22.9 1.0
CA A:MET9 4.0 21.7 1.0
OH B:TYR38 4.1 44.6 1.0
C A:MET9 4.3 20.8 1.0
O A:HOH326 4.3 36.6 0.6
CA A:ASP10 4.3 22.1 1.0
O A:DMS211 4.4 44.6 0.6
CZ B:TYR38 4.5 44.6 1.0
CE2 B:TYR38 4.5 37.2 1.0
CD A:LYS13 4.6 35.2 0.6
CZ A:ARG144 4.6 32.1 0.6
S A:DMS211 4.8 44.9 0.6
CA B:PRO42 4.9 35.9 0.6
NE A:ARG144 5.0 33.9 0.6

Chlorine binding site 4 out of 5 in 7h8o

Go back to Chlorine Binding Sites List in 7h8o
Chlorine binding site 4 out of 5 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)


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 Z1203748449 (CHIKV_MACB-X1268) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:22.8
occ:1.00
 O B:HOH366 3.1 20.5 0.6
N B:GLY112 3.3 24.2 1.0
N B:TYR114 3.5 22.4 1.0
CB B:TYR114 3.6 19.5 1.0
O B:DMS201 3.7 59.7 0.6
CA B:GLY112 3.7 28.7 1.0
N B:VAL113 3.8 26.8 1.0
N B:THR111 3.8 23.1 1.0
C B:GLY112 3.9 24.7 1.0
CA B:SER110 3.9 19.8 1.0
N B:SER110 3.9 19.1 1.0
S B:DMS201 3.9 58.9 0.6
C1 B:DMS202 3.9 54.8 1.0
O B:HOH371 4.0 34.6 0.6
C B:SER110 4.0 24.2 1.0
CA B:TYR114 4.1 22.8 1.0
CG B:TYR114 4.1 19.8 1.0
C B:THR111 4.4 27.5 1.0
C B:VAL113 4.5 25.7 1.0
O B:GLY112 4.5 24.7 1.0
CG2 B:VAL113 4.6 30.0 1.0
CA B:VAL113 4.7 26.6 1.0
CD2 B:TYR114 4.7 19.1 1.0
C1 B:DMS201 4.7 55.9 0.6
CA B:THR111 4.7 23.1 1.0
CD1 B:TYR114 4.8 20.8 1.0
O B:HOH320 4.8 26.2 0.6
O B:SER110 4.9 23.2 1.0
C B:TYR114 4.9 20.5 1.0

Chlorine binding site 5 out of 5 in 7h8o

Go back to Chlorine Binding Sites List in 7h8o
Chlorine binding site 5 out of 5 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203748449 (CHIKV_MACB-X1268)


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 Z1203748449 (CHIKV_MACB-X1268) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:28.8
occ:1.00
 O D:HOH368 3.0 20.4 0.5
N D:GLY112 3.3 30.7 1.0
N D:TYR114 3.6 24.7 1.0
CB D:TYR114 3.7 23.9 1.0
CA D:GLY112 3.7 33.5 1.0
N D:VAL113 3.8 29.5 1.0
N D:SER110 3.9 22.1 1.0
CA D:SER110 3.9 23.4 1.0
N D:THR111 3.9 26.6 1.0
C D:GLY112 3.9 31.8 1.0
C D:SER110 4.1 24.6 1.0
C2 D:DMS203 4.1 59.0 1.0
CG D:TYR114 4.2 21.8 1.0
CA D:TYR114 4.2 24.0 1.0
O D:HOH400 4.4 31.3 0.5
O D:HOH384 4.4 37.5 0.5
C D:THR111 4.5 33.8 1.0
C D:VAL113 4.6 27.4 1.0
CD2 D:TYR114 4.7 23.1 1.0
C1 D:DMS203 4.7 59.5 1.0
O D:GLY112 4.7 34.6 1.0
CG2 D:VAL113 4.7 36.0 1.0
CA D:VAL113 4.8 29.1 1.0
CA D:THR111 4.8 29.5 1.0
CD1 D:TYR114 4.8 25.0 1.0
O D:SER110 4.9 25.9 1.0
O D:HOH364 4.9 35.4 0.5
C D:LEU109 5.0 21.5 1.0
C D:TYR114 5.0 25.7 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 22:47:46 2024

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