Chlorine in PDB 7h6y: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1270393711 (CHIKV_MACB-X0404)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1270393711 (CHIKV_MACB-X0404)

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 Z1270393711 (CHIKV_MACB-X0404):
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 Z1270393711 (CHIKV_MACB-X0404), PDB code: 7h6y 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) 75.63 / 1.41
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.326, 87.326, 85.671, 90, 90, 120
R / Rfree (%) 18.2 / 21

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 Z1270393711 (CHIKV_MACB-X0404) (pdb code 7h6y). 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 Z1270393711 (CHIKV_MACB-X0404), PDB code: 7h6y:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h6y

Go back to Chlorine Binding Sites List in 7h6y
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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:22.5
occ:1.00
 N A:GLY112 3.3 22.5 1.0
O A:HOH357 3.4 14.9 0.5
S A:DMS206 3.5 29.3 0.5
N A:TYR114 3.5 23.1 1.0
O A:DMS206 3.6 32.2 0.5
CB A:TYR114 3.7 20.2 1.0
CA A:GLY112 3.7 24.2 1.0
N A:VAL113 3.7 25.8 0.5
C1 A:DMS206 3.8 28.5 0.5
N A:THR111 3.8 19.2 1.0
C A:GLY112 3.9 23.5 1.0
CA A:SER110 3.9 18.2 1.0
N A:SER110 3.9 17.7 1.0
C A:SER110 4.1 18.7 1.0
CG A:TYR114 4.2 20.1 1.0
CA A:TYR114 4.2 21.4 1.0
O A:HOH423 4.4 30.4 0.5
C A:THR111 4.5 22.3 1.0
C A:VAL113 4.5 25.2 0.5
O A:GLY112 4.6 24.5 1.0
O A:HOH372 4.7 33.1 0.5
CD2 A:TYR114 4.7 19.0 1.0
CG2 A:VAL113 4.7 28.4 0.5
CA A:VAL113 4.7 25.9 0.5
CD1 A:TYR114 4.7 20.6 1.0
CA A:THR111 4.8 20.2 1.0
C A:TYR114 4.9 18.8 1.0
O A:SER110 4.9 20.0 1.0

Chlorine binding site 2 out of 9 in 7h6y

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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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:26.1
occ:1.00
 N A:ARG144 3.2 24.4 0.5
O A:HOH390 3.4 20.2 0.5
N A:ASP145 3.4 26.1 0.5
CB A:CYS143 3.6 21.2 0.5
O A:DMS203 3.9 53.2 1.0
CB A:ASP145 3.9 27.3 0.5
C1 A:DMS203 3.9 58.5 1.0
C A:Z5C211 3.9 54.4 0.5
CA A:ARG144 4.0 26.8 0.5
CA A:CYS143 4.0 21.0 0.5
CE3 A:TRP148 4.0 22.3 1.0
CB A:ARG144 4.1 30.9 0.5
C A:CYS143 4.1 20.8 0.5
CD2 A:TRP148 4.2 23.1 1.0
C A:ARG144 4.2 27.3 0.5
CB A:TRP148 4.2 22.5 1.0
CA A:ASP145 4.3 27.2 0.5
S A:DMS203 4.3 71.1 1.0
CG A:TRP148 4.3 25.6 1.0
SG A:CYS143 4.7 21.3 0.5
CZ3 A:TRP148 4.7 23.0 1.0
O A:HOH326 4.9 24.6 1.0

Chlorine binding site 3 out of 9 in 7h6y

Go back to Chlorine Binding Sites List in 7h6y
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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:31.4
occ:1.00
 N A:ASP10 3.4 19.8 1.0
NZ A:LYS13 3.5 33.9 1.0
C1 A:DMS212 3.6 47.0 1.0
CB B:PRO42 3.7 30.7 1.0
CG B:PRO42 3.8 30.6 1.0
CE A:LYS13 3.9 33.3 1.0
CB A:ASP10 3.9 22.7 1.0
CB A:MET9 3.9 20.7 1.0
CA A:MET9 4.0 18.8 1.0
CD A:LYS13 4.0 32.2 1.0
OH B:TYR38 4.1 41.0 1.0
C A:MET9 4.2 19.0 1.0
CA A:ASP10 4.3 19.7 1.0
O A:DMS212 4.4 47.6 1.0
CE2 B:TYR38 4.4 35.4 1.0
CZ B:TYR38 4.5 42.1 1.0
O A:HOH301 4.7 38.0 0.5
S A:DMS212 4.8 50.5 1.0

Chlorine binding site 4 out of 9 in 7h6y

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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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:32.8
occ:1.00
 N B:ARG144 3.2 34.7 1.0
O B:HOH377 3.4 31.4 0.5
N B:ASP145 3.5 36.9 0.5
CB B:CYS143 3.8 32.2 1.0
O B:DMS203 3.9 56.9 1.0
C1 B:DMS203 4.0 62.4 1.0
CE3 B:TRP148 4.0 28.8 1.0
CB B:ASP145 4.0 37.0 0.5
CA B:CYS143 4.0 29.7 1.0
CA B:ARG144 4.1 38.1 1.0
C B:CYS143 4.1 32.1 1.0
CB B:ARG144 4.2 38.9 1.0
CD2 B:TRP148 4.3 31.8 1.0
C B:ARG144 4.3 38.7 1.0
CB B:TRP148 4.4 34.9 1.0
CA B:ASP145 4.4 37.2 0.5
CG B:TRP148 4.4 35.2 1.0
S B:DMS203 4.5 67.0 1.0
CZ3 B:TRP148 4.7 28.2 1.0
CG B:ARG144 4.9 41.6 1.0

Chlorine binding site 5 out of 9 in 7h6y

Go back to Chlorine Binding Sites List in 7h6y
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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.7
occ:1.00
 O B:HOH326 3.1 17.8 0.5
N B:GLY112 3.3 21.3 1.0
N B:TYR114 3.5 21.6 1.0
CA B:GLY112 3.6 22.0 1.0
CB B:TYR114 3.7 18.3 1.0
N B:VAL113 3.7 22.6 1.0
O B:DMS201 3.7 52.9 1.0
C B:GLY112 3.8 21.2 1.0
N B:THR111 3.9 20.1 1.0
CA B:SER110 3.9 18.6 1.0
S B:DMS201 3.9 43.2 1.0
N B:SER110 4.0 18.4 1.0
C1 B:DMS202 4.0 50.0 1.0
C B:SER110 4.1 21.7 1.0
CA B:TYR114 4.2 21.2 1.0
O B:HOH393 4.2 23.5 0.5
CG B:TYR114 4.2 18.3 1.0
C B:THR111 4.4 22.0 1.0
C B:VAL113 4.5 25.3 1.0
O B:GLY112 4.5 22.6 1.0
O B:HOH387 4.5 36.6 0.5
CG2 B:VAL113 4.6 27.4 1.0
CA B:VAL113 4.6 24.4 1.0
CD2 B:TYR114 4.7 18.1 1.0
CD1 B:TYR114 4.8 18.0 1.0
CA B:THR111 4.8 19.8 1.0
S B:DMS202 4.9 50.5 1.0
C B:TYR114 4.9 20.3 1.0
O B:SER110 4.9 21.3 1.0
C2 B:DMS201 5.0 43.1 1.0

Chlorine binding site 6 out of 9 in 7h6y

Go back to Chlorine Binding Sites List in 7h6y
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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:39.3
occ:1.00
 O B:HOH390 3.2 33.8 0.6
N C:VAL52 3.4 25.7 1.0
CA C:PRO51 3.6 28.9 1.0
CB C:PRO51 3.7 27.6 1.0
CD B:LYS13 3.8 43.7 1.0
CG2 C:VAL52 4.0 27.1 1.0
O C:HOH336 4.0 32.5 0.6
C C:PRO51 4.0 29.9 1.0
CB B:MET9 4.1 45.3 1.0
CB C:PRO25 4.2 29.4 1.0
SD B:MET9 4.3 51.9 1.0
CB C:VAL52 4.4 25.6 1.0
CA C:VAL52 4.5 25.5 1.0
CE B:LYS13 4.5 45.3 1.0
CE B:MET9 4.6 44.8 1.0
CG C:PRO25 4.6 31.1 1.0
CG C:PRO51 4.8 30.4 1.0
N C:PRO51 4.8 26.0 1.0
CG B:MET9 4.8 45.8 1.0

Chlorine binding site 7 out of 9 in 7h6y

Go back to Chlorine Binding Sites List in 7h6y
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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl205

b:24.3
occ:0.63
 O C:HOH363 3.0 19.8 0.6
N C:GLY112 3.5 26.5 1.0
N C:TYR114 3.6 26.4 1.0
CB C:TYR114 3.7 24.7 1.0
N C:VAL113 3.8 32.0 1.0
N C:THR111 3.9 20.9 1.0
CA C:GLY112 3.9 29.4 1.0
N C:SER110 3.9 19.7 1.0
O C:HOH376 4.0 31.4 0.6
CA C:SER110 4.0 19.5 1.0
C C:Z5C202 4.1 54.7 0.6
C C:GLY112 4.1 28.6 1.0
CG C:TYR114 4.2 23.8 1.0
C C:SER110 4.2 20.0 1.0
CA C:TYR114 4.2 24.5 1.0
CG2 C:VAL113 4.4 39.3 1.0
C2 C:DMS204 4.4 60.8 0.6
C C:THR111 4.6 25.7 1.0
C C:VAL113 4.6 33.4 1.0
CD2 C:TYR114 4.7 25.5 1.0
CA C:VAL113 4.7 34.4 1.0
O C:GLY112 4.8 27.7 1.0
CA C:THR111 4.8 21.2 1.0
CD1 C:TYR114 4.9 26.5 1.0
O C:DMS204 4.9 62.0 0.6
CB C:ALA22 4.9 21.9 1.0
C C:TYR114 5.0 23.5 1.0

Chlorine binding site 8 out of 9 in 7h6y

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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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:42.8
occ:1.00
 N D:ARG144 3.2 35.1 1.0
CB D:CYS143 3.6 32.6 1.0
N D:ASP145 3.7 45.9 0.5
CE3 D:TRP148 3.9 39.7 1.0
CA D:CYS143 4.0 30.5 1.0
CB D:TRP148 4.1 37.7 1.0
CB D:ASP145 4.1 49.3 0.5
C D:CYS143 4.1 32.8 1.0
CD2 D:TRP148 4.1 41.9 1.0
CA D:ARG144 4.2 40.9 1.0
CG D:TRP148 4.2 41.0 1.0
C D:ARG144 4.3 44.9 1.0
CA D:ASP145 4.5 47.3 0.5
CB D:ARG144 4.5 46.4 1.0
CZ3 D:TRP148 4.7 42.0 1.0
O D:HOH322 4.9 24.0 0.5
SG D:CYS143 4.9 33.5 1.0

Chlorine binding site 9 out of 9 in 7h6y

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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 Z1270393711 (CHIKV_MACB-X0404)


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 Z1270393711 (CHIKV_MACB-X0404) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:24.5
occ:1.00
 O D:HOH369 3.3 22.2 0.5
N D:GLY112 3.3 27.0 1.0
C2 D:DMS201 3.5 57.1 1.0
N D:TYR114 3.5 21.9 1.0
S D:DMS201 3.6 61.7 1.0
CB D:TYR114 3.7 20.2 1.0
CA D:GLY112 3.7 27.5 1.0
N D:VAL113 3.8 26.7 1.0
N D:THR111 3.8 22.9 1.0
CA D:SER110 3.8 21.6 1.0
N D:SER110 3.9 19.1 1.0
C D:GLY112 3.9 28.8 1.0
O D:DMS201 4.0 64.8 1.0
C D:SER110 4.0 24.1 1.0
C2 D:DMS204 4.1 52.0 1.0
CA D:TYR114 4.2 19.8 1.0
CG D:TYR114 4.2 18.4 1.0
C D:THR111 4.4 27.0 1.0
C1 D:DMS204 4.5 54.2 1.0
C D:VAL113 4.5 22.2 1.0
O D:HOH399 4.5 27.3 0.5
O D:GLY112 4.6 28.1 1.0
CA D:VAL113 4.7 27.7 1.0
CG2 D:VAL113 4.7 32.8 1.0
CA D:THR111 4.7 25.5 1.0
CD2 D:TYR114 4.7 18.9 1.0
CD1 D:TYR114 4.8 19.6 1.0
O D:SER110 4.9 23.1 1.0
C D:TYR114 4.9 20.7 1.0
C D:LEU109 5.0 19.4 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 22:19:17 2024

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