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Chlorine in PDB 7h7x: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)

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 Ncl-00024672 (CHIKV_MACB-X1091):
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 Ncl-00024672 (CHIKV_MACB-X1091), PDB code: 7h7x 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) 75.55 / 1.46
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.241, 87.241, 85.302, 90, 90, 120
R / Rfree (%) 18.6 / 22.1

Other elements in 7h7x:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091) also contains other interesting chemical elements:

Bromine (Br) 3 atoms

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 Ncl-00024672 (CHIKV_MACB-X1091) (pdb code 7h7x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 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 Ncl-00024672 (CHIKV_MACB-X1091), PDB code: 7h7x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 1 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.5
occ:1.00
 O A:HOH377 3.0 17.1 0.6
N A:GLY112 3.3 24.2 1.0
O A:DMS206 3.4 72.1 1.0
N A:TYR114 3.6 24.5 1.0
S A:DMS206 3.7 79.2 1.0
CA A:GLY112 3.7 26.1 1.0
CB A:TYR114 3.7 20.7 1.0
N A:VAL113 3.8 26.6 1.0
N A:THR111 3.8 21.5 1.0
CA A:SER110 3.8 18.2 1.0
N A:SER110 3.9 17.9 1.0
C A:GLY112 3.9 25.2 1.0
C A:SER110 4.1 21.7 1.0
C1 A:DMS206 4.2 79.0 1.0
CG A:TYR114 4.2 19.1 1.0
CA A:TYR114 4.2 21.0 1.0
O A:HOH426 4.3 28.4 0.6
C A:THR111 4.5 25.7 1.0
C A:VAL113 4.5 29.0 1.0
O A:GLY112 4.6 25.0 1.0
CG2 A:VAL113 4.6 29.7 1.0
CD2 A:TYR114 4.7 19.6 1.0
CA A:VAL113 4.7 27.9 1.0
S A:DMS202 4.7 37.0 0.6
CA A:THR111 4.8 22.2 1.0
CD1 A:TYR114 4.8 21.6 1.0
O A:HOH310 4.9 26.6 0.6
C A:TYR114 5.0 20.0 1.0
O A:SER110 5.0 22.1 1.0
C A:LEU109 5.0 18.4 1.0

Chlorine binding site 2 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 2 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:27.8
occ:1.00
 N A:ARG144 3.2 23.6 1.0
O A:HOH401 3.4 26.5 0.6
N A:ASP145 3.4 23.7 1.0
C1 A:DMS203 3.6 58.4 0.6
CB A:CYS143 3.7 20.9 1.0
CB A:ASP145 3.8 31.1 1.0
O A:DMS203 3.8 52.5 0.6
CE3 A:TRP148 4.0 27.2 1.0
CA A:CYS143 4.0 20.7 1.0
CA A:ARG144 4.0 26.5 1.0
C A:CYS143 4.1 19.8 1.0
CB A:TRP148 4.1 25.6 1.0
CD2 A:TRP148 4.1 25.3 1.0
C A:ARG144 4.2 27.4 1.0
CG A:TRP148 4.2 27.8 1.0
S A:DMS203 4.2 62.4 0.6
CB A:ARG144 4.2 30.4 1.0
CA A:ASP145 4.3 29.8 1.0
CZ3 A:TRP148 4.7 26.6 1.0
O A:HOH329 4.8 26.4 1.0
SG A:CYS143 4.9 22.5 1.0
O A:ASP145 5.0 25.7 1.0

Chlorine binding site 3 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 3 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:37.7
occ:1.00
 N A:ASP10 3.4 20.6 1.0
CE A:LYS13 3.5 41.6 1.0
NZ A:LYS13 3.5 41.5 1.0
C1 A:DMS212 3.5 45.1 0.6
CB B:PRO42 3.6 36.3 1.0
CG B:PRO42 3.7 32.7 1.0
CB A:ASP10 3.8 22.9 1.0
CB A:MET9 3.9 24.1 1.0
CD A:LYS13 3.9 36.2 1.0
CA A:MET9 4.0 22.2 1.0
NH2 A:ARG144 4.1 44.5 1.0
OH B:TYR38 4.1 46.8 1.0
C A:MET9 4.2 20.9 1.0
O A:DMS212 4.2 46.1 0.6
CA A:ASP10 4.3 21.6 1.0
CE2 B:TYR38 4.5 39.8 1.0
CZ B:TYR38 4.5 45.9 1.0
S A:DMS212 4.6 47.6 0.6
CZ A:ARG144 4.7 41.4 1.0

Chlorine binding site 4 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 4 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:36.2
occ:1.00
 O B:HOH418 2.9 35.3 0.6
N B:ARG144 3.2 37.7 1.0
N B:ASP145 3.5 43.4 1.0
CB B:CYS143 3.7 32.9 1.0
O B:DMS203 3.7 63.1 1.0
CA B:CYS143 3.9 30.9 1.0
CB B:ASP145 3.9 44.0 1.0
C1 B:DMS203 4.0 66.5 1.0
C B:CYS143 4.0 35.0 1.0
CE3 B:TRP148 4.1 31.3 1.0
CA B:ARG144 4.1 41.4 1.0
CB B:TRP148 4.2 35.8 1.0
CD2 B:TRP148 4.2 32.8 1.0
CB B:ARG144 4.3 42.6 1.0
C B:ARG144 4.3 45.0 1.0
S B:DMS203 4.3 71.7 1.0
CG B:TRP148 4.3 38.0 1.0
CA B:ASP145 4.4 44.3 1.0
CZ3 B:TRP148 4.8 28.5 1.0
C2 B:DMS201 4.9 48.6 0.6
O B:HOH326 4.9 24.1 0.6
O B:HOH420 5.0 27.5 0.6
CG B:ARG144 5.0 45.7 1.0

Chlorine binding site 5 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 5 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.9
occ:1.00
 N B:GLY112 3.3 23.5 1.0
O B:HOH375 3.3 16.7 0.6
N B:TYR114 3.5 22.0 1.0
CA B:GLY112 3.6 24.6 1.0
CB B:TYR114 3.7 19.7 1.0
N B:VAL113 3.8 25.1 1.0
N B:THR111 3.8 21.4 1.0
C B:GLY112 3.8 24.9 1.0
CA B:SER110 3.9 18.5 1.0
N B:SER110 3.9 19.3 1.0
C B:SER110 4.1 22.3 1.0
O B:DMS201 4.1 48.6 0.6
C1 B:DMS202 4.1 41.0 0.6
CA B:TYR114 4.1 21.8 1.0
CG B:TYR114 4.2 19.1 1.0
O B:HOH407 4.2 30.8 0.6
S B:DMS201 4.3 46.9 0.6
C B:THR111 4.4 24.8 1.0
C B:VAL113 4.5 25.8 1.0
O B:GLY112 4.5 24.4 1.0
CG2 B:VAL113 4.6 28.7 1.0
CD2 B:TYR114 4.7 19.7 1.0
CA B:VAL113 4.7 26.8 1.0
CA B:THR111 4.7 21.7 1.0
CD1 B:TYR114 4.8 19.6 1.0
O B:HOH383 4.8 30.4 0.6
O B:SER110 4.9 21.9 1.0
C B:TYR114 4.9 20.4 1.0
S B:DMS202 5.0 40.3 0.6
N B:SER115 5.0 20.9 1.0

Chlorine binding site 6 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 6 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:55.8
occ:1.00
 N C:VAL52 3.3 30.1 1.0
CA C:PRO51 3.5 33.2 1.0
O B:HOH425 3.5 53.8 0.6
CB C:PRO51 3.6 34.1 1.0
CD B:LYS13 3.7 50.1 0.6
C C:PRO51 3.9 32.3 1.0
CG2 C:VAL52 3.9 32.8 1.0
CE B:MET9 4.0 41.5 1.0
CB C:PRO25 4.1 39.4 1.0
CB B:MET9 4.3 45.9 1.0
CB C:VAL52 4.3 28.3 1.0
CE B:LYS13 4.4 51.3 0.6
SD B:MET9 4.4 54.7 1.0
CA C:VAL52 4.4 28.4 1.0
CG C:PRO25 4.5 38.8 1.0
CG C:PRO51 4.7 36.7 1.0
N C:PRO51 4.7 29.7 1.0
CG B:LYS13 4.9 49.1 0.6
CB B:LYS13 5.0 47.9 0.6

Chlorine binding site 7 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 7 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:26.8
occ:1.00
 O C:HOH385 3.3 21.3 0.6
N C:GLY112 3.4 29.5 1.0
O C:HOH379 3.6 29.9 0.6
CB C:TYR114 3.6 28.2 1.0
N C:TYR114 3.6 31.1 1.0
N C:THR111 3.8 24.3 1.0
CA C:GLY112 3.8 34.1 1.0
N C:VAL113 3.9 38.2 1.0
N C:SER110 3.9 21.4 1.0
CA C:SER110 4.0 21.1 1.0
C C:GLY112 4.0 33.0 1.0
O C:HOH391 4.1 30.1 0.6
CG C:TYR114 4.1 28.2 1.0
C C:SER110 4.2 23.9 1.0
CA C:TYR114 4.2 29.9 1.0
O C:DMS204 4.3 67.3 0.6
CG2 C:VAL113 4.4 45.9 1.0
C C:THR111 4.5 27.5 1.0
CD2 C:TYR114 4.6 30.6 1.0
C C:VAL113 4.6 37.2 1.0
O C:GLY112 4.7 32.8 1.0
CA C:VAL113 4.8 42.0 1.0
CA C:THR111 4.8 24.1 1.0
CD1 C:TYR114 4.9 28.3 1.0
C C:TYR114 4.9 28.8 1.0

Chlorine binding site 8 out of 8 in 7h7x

Go back to Chlorine Binding Sites List in 7h7x
Chlorine binding site 8 out of 8 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00024672 (CHIKV_MACB-X1091)


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 Ncl-00024672 (CHIKV_MACB-X1091) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:23.2
occ:1.00
 N D:GLY112 3.3 27.0 1.0
O D:HOH358 3.4 21.5 0.6
C2 D:DMS203 3.4 57.7 0.6
N D:TYR114 3.5 22.3 1.0
CA D:GLY112 3.7 29.3 1.0
CB D:TYR114 3.7 20.6 1.0
O D:HOH399 3.7 45.3 0.6
N D:VAL113 3.8 25.9 1.0
N D:SER110 3.8 19.3 1.0
CA D:SER110 3.8 21.1 1.0
C D:GLY112 3.9 28.4 1.0
N D:THR111 3.9 25.0 1.0
C D:SER110 4.0 23.6 1.0
CA D:TYR114 4.2 21.3 1.0
CG D:TYR114 4.2 18.8 1.0
O D:HOH405 4.3 29.6 0.6
C D:THR111 4.4 29.2 1.0
O D:HOH401 4.5 40.4 0.6
C D:VAL113 4.5 25.0 1.0
O D:GLY112 4.6 28.3 1.0
CG2 D:VAL113 4.7 33.9 1.0
CD2 D:TYR114 4.7 18.9 1.0
CA D:VAL113 4.7 28.1 1.0
CA D:THR111 4.8 26.3 1.0
CD1 D:TYR114 4.8 21.4 1.0
S D:DMS203 4.8 58.9 0.6
C D:TYR114 4.9 23.1 1.0
C D:LEU109 4.9 19.5 1.0
O D:SER110 4.9 23.3 1.0
C1 D:DMS203 4.9 58.0 0.6

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 22:34:30 2024

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