Chlorine in PDB 7h6z: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1272494722 (CHIKV_MACB-X0406)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1272494722 (CHIKV_MACB-X0406)

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 Z1272494722 (CHIKV_MACB-X0406):
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 Z1272494722 (CHIKV_MACB-X0406), PDB code: 7h6z 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) 56.82 / 1.32
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.467, 87.467, 85.681, 90, 90, 120
R / Rfree (%) 17.9 / 20.2

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 Z1272494722 (CHIKV_MACB-X0406) (pdb code 7h6z). 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 Z1272494722 (CHIKV_MACB-X0406), PDB code: 7h6z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h6z

Go back to Chlorine Binding Sites List in 7h6z
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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:20.4
occ:1.00
 O A:HOH381 3.3 18.7 1.0
N A:GLY112 3.3 20.4 1.0
N A:TYR114 3.6 19.9 1.0
CB A:TYR114 3.7 18.4 1.0
N A:VAL113 3.7 22.7 1.0
CA A:GLY112 3.7 21.4 1.0
N A:THR111 3.9 17.9 1.0
C A:GLY112 3.9 20.2 1.0
CA A:SER110 3.9 16.2 1.0
N A:SER110 3.9 15.0 1.0
O1 A:LF6210 4.0 56.3 0.6
O A:HOH418 4.1 30.1 1.0
C A:SER110 4.1 17.3 1.0
CG A:TYR114 4.2 18.6 1.0
CA A:TYR114 4.2 18.6 1.0
C A:THR111 4.5 20.6 1.0
C A:VAL113 4.5 24.4 1.0
O A:GLY112 4.6 22.1 1.0
CG2 A:VAL113 4.6 31.3 1.0
CD2 A:TYR114 4.6 18.3 1.0
CA A:VAL113 4.7 24.6 1.0
C9 A:LF6210 4.8 58.5 0.6
CA A:THR111 4.8 18.1 1.0
S A:DMS202 4.8 39.6 0.6
CD1 A:TYR114 4.8 18.6 1.0
C7 A:LF6210 4.8 61.9 0.6
C A:TYR114 4.9 17.7 1.0
O A:HOH384 5.0 25.0 1.0
O A:SER110 5.0 18.7 1.0

Chlorine binding site 2 out of 9 in 7h6z

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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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:21.7
occ:1.00
 O A:HOH333 3.1 42.5 0.6
N A:ARG144 3.2 19.4 0.3
N A:ARG144 3.2 18.8 0.3
O A:HOH412 3.3 24.7 1.0
N A:ASP145 3.4 21.2 0.6
CB A:CYS143 3.7 18.1 1.0
CB A:ASP145 3.9 23.1 0.6
O A:DMS203 3.9 35.2 0.6
CA A:ARG144 4.0 20.3 0.3
C5 A:LF6210 4.0 61.5 0.6
CE3 A:TRP148 4.0 20.5 1.0
CA A:CYS143 4.0 17.3 1.0
C2 A:DMS203 4.1 39.5 0.6
CB A:ARG144 4.1 23.2 0.3
CA A:ARG144 4.1 19.3 0.3
C A:CYS143 4.1 17.4 1.0
C A:ARG144 4.2 21.6 0.3
C A:ARG144 4.2 21.6 0.3
CD2 A:TRP148 4.2 21.3 1.0
CB A:TRP148 4.3 21.4 1.0
CA A:ASP145 4.3 23.1 0.6
CG A:TRP148 4.3 22.7 1.0
CB A:ARG144 4.4 20.5 0.3
CG A:ARG144 4.7 26.2 0.3
C6 A:LF6210 4.7 60.5 0.6
S A:DMS203 4.7 40.3 0.6
CZ3 A:TRP148 4.7 21.0 1.0
O A:HOH324 4.9 23.4 1.0
N2 A:LF6210 4.9 60.9 0.6
SG A:CYS143 4.9 20.6 1.0
C4 A:LF6210 5.0 62.8 0.6

Chlorine binding site 3 out of 9 in 7h6z

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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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:26.3
occ:1.00
 NZ A:LYS13 3.3 27.1 1.0
N A:ASP10 3.4 17.4 1.0
CB B:PRO42 3.7 25.3 1.0
CG B:PRO42 3.8 24.2 1.0
CE A:LYS13 3.8 26.4 1.0
C1 A:DMS211 3.8 31.8 1.0
CB A:ASP10 3.9 18.8 1.0
CD A:LYS13 3.9 26.4 1.0
CB A:MET9 3.9 19.1 1.0
O A:HOH331 4.0 33.5 0.6
CA A:MET9 4.0 18.1 1.0
OH B:TYR38 4.2 35.8 1.0
C A:MET9 4.2 16.4 1.0
NH2 A:ARG144 4.3 25.5 0.3
CA A:ASP10 4.3 17.6 1.0
CE2 B:TYR38 4.4 31.4 1.0
O A:DMS211 4.4 35.4 1.0
CZ B:TYR38 4.5 33.3 1.0
CZ A:ARG144 4.8 23.6 0.3
S A:DMS211 4.9 37.5 1.0

Chlorine binding site 4 out of 9 in 7h6z

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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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:25.9
occ:1.00
 O B:HOH424 3.1 39.7 0.5
N B:ARG144 3.3 29.4 0.5
O B:HOH386 3.3 28.5 1.0
N B:ASP145 3.5 30.7 0.5
CB B:CYS143 3.8 25.3 1.0
C1 B:DMS202 3.8 37.0 0.5
CB B:ASP145 3.8 32.6 0.5
CE3 B:TRP148 4.0 25.8 1.0
CA B:CYS143 4.1 24.8 1.0
O B:DMS202 4.1 37.6 0.5
CA B:ARG144 4.1 31.7 0.5
C B:CYS143 4.2 27.8 1.0
CD2 B:TRP148 4.2 25.5 1.0
CB B:TRP148 4.2 27.5 1.0
C B:ARG144 4.3 31.9 0.5
C5 B:LF6204 4.3 71.8 0.5
CA B:ASP145 4.3 32.7 0.5
CB B:ARG144 4.3 33.3 0.5
CG B:TRP148 4.4 28.8 1.0
CZ3 B:TRP148 4.7 24.9 1.0
S B:DMS202 4.7 38.8 0.5
O B:HOH317 4.9 25.5 1.0
CG B:ARG144 5.0 35.9 0.5
C6 B:LF6204 5.0 72.0 0.5
SG B:CYS143 5.0 29.6 1.0

Chlorine binding site 5 out of 9 in 7h6z

Go back to Chlorine Binding Sites List in 7h6z
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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:35.5
occ:1.00
 N C:ARG144 3.2 26.0 1.0
N C:ASP145 3.5 29.4 0.5
O C:DMS207 3.6 73.6 1.0
CB C:CYS143 3.7 22.7 1.0
C1 C:DMS207 3.7 72.2 1.0
CB C:ASP145 3.9 30.0 0.5
CE3 C:TRP148 4.0 25.1 1.0
CA C:CYS143 4.0 21.4 1.0
CA C:ARG144 4.0 28.4 1.0
CB C:TRP148 4.0 24.7 1.0
CD2 C:TRP148 4.1 24.6 1.0
C C:CYS143 4.1 23.1 1.0
CB C:ARG144 4.1 35.7 1.0
CG C:TRP148 4.2 28.0 1.0
C C:ARG144 4.3 30.8 1.0
CA C:ASP145 4.3 30.1 0.5
S C:DMS207 4.4 75.0 1.0
CZ3 C:TRP148 4.7 25.7 1.0
SG C:CYS143 4.8 24.0 1.0
O C:HOH338 4.9 25.3 1.0
O C:ASP145 4.9 27.0 0.5
CG C:ARG144 5.0 45.1 1.0

Chlorine binding site 6 out of 9 in 7h6z

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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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:37.0
occ:1.00
 O B:HOH408 3.3 39.6 1.0
N C:VAL52 3.4 21.8 1.0
CA C:PRO51 3.6 25.8 1.0
CB C:PRO51 3.8 25.9 1.0
CD B:LYS13 3.9 38.8 1.0
CG2 C:VAL52 4.0 25.4 1.0
O C:HOH332 4.0 39.8 1.0
C C:PRO51 4.0 26.6 1.0
CB B:MET9 4.0 40.6 1.0
CB C:PRO25 4.2 27.7 1.0
SD B:MET9 4.3 47.9 1.0
CB C:VAL52 4.3 22.8 1.0
CE B:LYS13 4.4 43.4 1.0
CA C:VAL52 4.5 22.3 1.0
CG C:PRO25 4.6 27.4 1.0
CG C:PRO51 4.8 28.2 1.0
CG B:MET9 4.8 40.4 1.0
N C:PRO51 4.8 23.9 1.0
CE B:MET9 4.8 41.6 1.0

Chlorine binding site 7 out of 9 in 7h6z

Go back to Chlorine Binding Sites List in 7h6z
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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:24.2
occ:1.00
 O C:HOH375 3.3 21.0 1.0
N C:GLY112 3.3 23.8 1.0
N C:TYR114 3.5 23.4 1.0
CB C:TYR114 3.6 21.3 1.0
O C:DMS201 3.6 54.3 1.0
N C:VAL113 3.7 28.5 1.0
CA C:GLY112 3.8 25.7 1.0
S C:DMS201 3.8 76.0 1.0
O C:HOH368 3.8 38.9 1.0
C2 C:DMS201 3.8 71.5 1.0
N C:THR111 3.9 19.6 1.0
C C:GLY112 3.9 25.0 1.0
N C:SER110 4.1 17.1 1.0
CA C:SER110 4.1 17.2 1.0
CG C:TYR114 4.1 22.2 1.0
CA C:TYR114 4.1 22.8 1.0
C2 C:DMS206 4.2 67.8 1.0
C C:SER110 4.2 17.9 1.0
CG2 C:VAL113 4.3 38.7 1.0
C C:THR111 4.5 23.2 1.0
C C:VAL113 4.5 29.6 1.0
CA C:VAL113 4.6 32.2 1.0
O C:DMS206 4.6 67.1 1.0
CD2 C:TYR114 4.7 25.4 1.0
O C:GLY112 4.7 23.8 1.0
CD1 C:TYR114 4.8 23.2 1.0
S C:DMS206 4.8 70.7 1.0
CA C:THR111 4.8 19.2 1.0
C C:TYR114 4.9 20.3 1.0

Chlorine binding site 8 out of 9 in 7h6z

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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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:35.5
occ:1.00
 N D:ARG144 3.2 31.0 1.0
N D:ASP145 3.6 37.1 1.0
CB D:CYS143 3.7 29.8 1.0
CB D:ASP145 3.9 44.8 1.0
CE3 D:TRP148 4.0 34.0 1.0
CA D:CYS143 4.0 27.7 1.0
C D:CYS143 4.1 27.5 1.0
CB D:TRP148 4.1 33.1 1.0
CD2 D:TRP148 4.2 36.8 1.0
CA D:ARG144 4.2 33.5 1.0
CG D:TRP148 4.2 35.7 1.0
C D:ARG144 4.3 36.4 1.0
CA D:ASP145 4.4 43.0 1.0
O D:HOH420 4.4 51.4 1.0
CB D:ARG144 4.5 40.1 1.0
CZ3 D:TRP148 4.7 36.2 1.0
O D:HOH306 4.9 27.6 1.0
SG D:CYS143 4.9 29.5 1.0

Chlorine binding site 9 out of 9 in 7h6z

Go back to Chlorine Binding Sites List in 7h6z
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 Z1272494722 (CHIKV_MACB-X0406)


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 Z1272494722 (CHIKV_MACB-X0406) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:22.4
occ:1.00
 O D:HOH361 3.2 20.4 1.0
N D:GLY112 3.3 22.8 1.0
N D:TYR114 3.5 20.4 1.0
C2 D:DMS201 3.5 44.6 1.0
S D:DMS201 3.6 50.0 1.0
CB D:TYR114 3.7 18.0 1.0
CA D:GLY112 3.7 24.4 1.0
N D:VAL113 3.8 22.1 1.0
C1 D:DMS204 3.8 32.3 0.5
N D:THR111 3.8 20.5 1.0
C2 D:DMS204 3.8 29.6 0.5
C D:GLY112 3.9 24.8 1.0
CA D:SER110 3.9 18.6 1.0
N D:SER110 3.9 17.1 1.0
C D:SER110 4.0 20.4 1.0
O D:HOH380 4.0 31.0 1.0
O D:DMS201 4.1 46.0 1.0
CA D:TYR114 4.2 18.4 1.0
CG D:TYR114 4.2 17.2 1.0
C D:THR111 4.4 24.2 1.0
C D:VAL113 4.5 21.2 1.0
S D:DMS204 4.6 30.8 0.5
O D:GLY112 4.6 23.2 1.0
CG2 D:VAL113 4.7 31.3 1.0
CA D:THR111 4.7 20.9 1.0
CD2 D:TYR114 4.7 17.7 1.0
CA D:VAL113 4.7 25.1 1.0
CD1 D:TYR114 4.8 17.5 1.0
O D:SER110 4.9 19.9 1.0
C D:TYR114 4.9 19.7 1.0
C D:LEU109 5.0 16.9 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 22:20:13 2024

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