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Chlorine in PDB 7h7b: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z2692078340 (CHIKV_MACB-X0632)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z2692078340 (CHIKV_MACB-X0632)

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 Z2692078340 (CHIKV_MACB-X0632):
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 Z2692078340 (CHIKV_MACB-X0632), PDB code: 7h7b 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) 75.89 / 1.47
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.627, 87.627, 85.675, 90, 90, 120
R / Rfree (%) 18.3 / 21.7

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 Z2692078340 (CHIKV_MACB-X0632) (pdb code 7h7b). 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 Z2692078340 (CHIKV_MACB-X0632), PDB code: 7h7b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:23.4
occ:1.00
 O A:HOH390 2.9 19.0 0.6
N A:GLY112 3.3 22.3 1.0
N A:TYR114 3.5 23.9 1.0
O A:HOH398 3.6 30.2 0.6
CB A:TYR114 3.6 19.8 1.0
CA A:GLY112 3.7 24.1 1.0
N A:VAL113 3.7 24.9 1.0
CA A:SER110 3.8 18.4 1.0
N A:THR111 3.8 19.0 1.0
C A:GLY112 3.8 23.0 1.0
N A:SER110 3.8 18.1 1.0
C A:SER110 4.0 18.8 1.0
CA A:TYR114 4.1 20.8 1.0
CG A:TYR114 4.2 19.3 1.0
C A:THR111 4.4 22.3 1.0
C A:VAL113 4.5 27.2 1.0
O A:GLY112 4.5 23.3 1.0
CA A:VAL113 4.7 27.6 1.0
C1 A:DMS202 4.7 42.4 1.0
CD2 A:TYR114 4.7 18.6 1.0
CG2 A:VAL113 4.7 33.0 1.0
CA A:THR111 4.7 19.9 1.0
CD1 A:TYR114 4.8 21.0 1.0
C A:TYR114 4.8 20.0 1.0
O A:SER110 4.9 20.8 1.0
C A:LEU109 5.0 17.1 1.0
N A:SER115 5.0 20.9 1.0

Chlorine binding site 2 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:34.5
occ:1.00
 N A:ASP10 3.4 20.3 1.0
NZ A:LYS13 3.5 35.5 1.0
CB B:PRO42 3.6 32.8 1.0
CE A:LYS13 3.7 36.9 1.0
C1 A:DMS209 3.7 30.7 0.6
CG B:PRO42 3.8 29.9 1.0
CB A:ASP10 3.8 23.2 1.0
CB A:MET9 3.9 21.2 1.0
CA A:MET9 4.0 21.4 1.0
CD A:LYS13 4.1 32.8 1.0
OH B:TYR38 4.2 40.8 1.0
C A:MET9 4.2 20.2 1.0
CA A:ASP10 4.3 20.9 1.0
O A:DMS209 4.5 33.3 0.6
CE2 B:TYR38 4.5 32.1 1.0
CZ B:TYR38 4.6 37.1 1.0
O A:HOH301 4.8 39.0 0.6
S A:DMS209 4.9 33.7 0.6

Chlorine binding site 3 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:33.5
occ:1.00
 N B:ARG144 3.2 32.8 0.6
O B:HOH379 3.4 28.9 0.6
N B:ASP145 3.4 37.7 0.6
CB B:CYS143 3.7 29.0 1.0
O B:DMS203 3.8 62.6 1.0
CB B:ASP145 4.0 39.2 0.6
CA B:CYS143 4.0 27.3 1.0
CE3 B:TRP148 4.0 29.1 1.0
C1 B:DMS203 4.1 63.2 1.0
C B:CYS143 4.1 31.4 1.0
CA B:ARG144 4.1 35.2 0.6
C B:ARG144 4.2 36.4 0.6
CA B:ASP145 4.3 38.1 0.6
CB B:ARG144 4.3 36.9 0.6
CD2 B:TRP148 4.3 28.5 1.0
CB B:TRP148 4.4 31.7 1.0
S B:DMS203 4.5 67.2 1.0
CG B:TRP148 4.5 33.7 1.0
CZ3 B:TRP148 4.7 28.0 1.0
O B:HOH413 4.9 24.0 0.6
CG B:ARG144 4.9 38.6 0.6
O B:ASP145 5.0 36.0 0.6

Chlorine binding site 4 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:20.7
occ:1.00
 N B:GLY112 3.2 20.6 1.0
O B:HOH366 3.4 13.4 0.6
N B:TYR114 3.4 19.9 1.0
CA B:GLY112 3.6 23.1 1.0
CB B:TYR114 3.6 17.6 1.0
N B:VAL113 3.7 22.6 1.0
C B:GLY112 3.8 20.9 1.0
N B:THR111 3.8 19.2 1.0
CA B:SER110 3.8 19.0 1.0
O B:HOH387 3.8 36.6 0.6
N B:SER110 3.9 19.1 1.0
C B:SER110 4.0 20.8 1.0
O B:DMS201 4.1 42.0 0.6
CA B:TYR114 4.1 21.0 1.0
C1 B:DMS202 4.1 49.3 1.0
CG B:TYR114 4.1 17.6 1.0
S B:DMS201 4.1 36.2 0.6
C B:THR111 4.4 22.9 1.0
C B:VAL113 4.4 24.4 1.0
O B:GLY112 4.5 22.1 1.0
CA B:VAL113 4.6 24.2 1.0
CD2 B:TYR114 4.7 17.3 1.0
CG2 B:VAL113 4.7 28.0 1.0
CD1 B:TYR114 4.7 18.0 1.0
O B:HOH314 4.7 31.8 0.6
CA B:THR111 4.7 19.9 1.0
C B:TYR114 4.8 19.1 1.0
O B:SER110 4.8 20.1 1.0
N B:SER115 5.0 18.3 1.0

Chlorine binding site 5 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:49.3
occ:0.56
 N C:ARG144 3.5 33.1 0.6
N C:ASP145 3.7 37.2 0.6
O C:HOH323 4.0 29.1 0.6
CB C:ARG144 4.0 39.6 0.6
CA C:ARG144 4.2 36.0 0.6
CE3 C:TRP148 4.2 32.3 1.0
CB C:CYS143 4.2 26.2 1.0
CB C:ASP145 4.3 40.1 0.6
CA C:CYS143 4.4 27.6 1.0
C C:CYS143 4.4 30.6 1.0
C C:ARG144 4.4 37.0 0.6
CD2 C:TRP148 4.5 33.5 1.0
CG C:ARG144 4.6 43.5 0.6
CA C:ASP145 4.6 38.9 0.6
CZ3 C:TRP148 4.7 33.2 1.0
CB C:TRP148 4.7 31.0 1.0
CG C:TRP148 4.8 35.4 1.0

Chlorine binding site 6 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:40.2
occ:0.56
 CB C:PRO51 3.5 35.4 1.0
O B:HOH409 3.5 46.2 0.6
CA C:PRO51 3.6 35.2 1.0
N C:VAL52 3.6 31.7 1.0
C C:PRO51 4.1 32.9 1.0
CD B:LYS13 4.2 43.7 0.6
CE B:MET9 4.2 38.0 1.0
CB B:MET9 4.3 39.9 1.0
CG2 C:VAL52 4.4 30.6 1.0
CB C:PRO25 4.6 35.8 1.0
CG C:PRO51 4.6 37.8 1.0
CB C:VAL52 4.6 28.1 1.0
CE B:LYS13 4.7 45.4 0.6
CA C:VAL52 4.7 27.7 1.0
SD B:MET9 4.7 46.3 1.0
N C:PRO51 4.8 30.3 1.0

Chlorine binding site 7 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:30.4
occ:1.00
 N C:GLY112 3.3 30.0 1.0
O C:HOH382 3.5 22.9 0.5
N C:TYR114 3.5 31.6 1.0
O C:DMS201 3.6 60.3 1.0
CB C:TYR114 3.6 28.7 1.0
N C:VAL113 3.7 36.3 1.0
CA C:GLY112 3.7 34.9 1.0
N C:THR111 3.8 24.6 1.0
S C:DMS201 3.9 83.1 1.0
C C:GLY112 3.9 32.9 1.0
N C:SER110 4.0 21.2 1.0
CA C:SER110 4.0 22.0 1.0
C2 C:DMS201 4.0 80.2 1.0
O C:HOH369 4.1 33.4 0.6
CG C:TYR114 4.1 28.5 1.0
C C:SER110 4.2 23.3 1.0
CA C:TYR114 4.2 28.1 1.0
CG2 C:VAL113 4.4 48.0 1.0
C C:THR111 4.5 29.6 1.0
C C:VAL113 4.5 35.4 1.0
CD2 C:TYR114 4.6 30.6 1.0
O C:GLY112 4.6 31.3 1.0
CA C:VAL113 4.6 39.7 1.0
CA C:THR111 4.8 24.0 1.0
CD1 C:TYR114 4.8 28.6 1.0
C C:TYR114 4.9 26.4 1.0

Chlorine binding site 8 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:41.3
occ:1.00
 N D:ARG144 3.3 35.0 0.6
N D:ASP145 3.4 37.7 0.6
CB D:CYS143 3.6 34.3 1.0
CB D:ASP145 3.8 40.0 0.6
CE3 D:TRP148 3.9 38.5 1.0
CA D:CYS143 3.9 32.2 1.0
C D:CYS143 4.1 34.3 1.0
CD2 D:TRP148 4.1 40.1 1.0
CA D:ARG144 4.1 36.6 0.6
CB D:TRP148 4.2 36.4 1.0
CA D:ASP145 4.2 40.0 0.6
C D:ARG144 4.3 36.7 0.6
CG D:TRP148 4.3 38.8 1.0
CB D:ARG144 4.4 39.9 0.6
CZ3 D:TRP148 4.6 39.1 1.0
SG D:CYS143 4.9 32.8 1.0
O D:HOH306 5.0 20.3 0.6
O D:ASP145 5.0 37.7 0.6

Chlorine binding site 9 out of 9 in 7h7b

Go back to Chlorine Binding Sites List in 7h7b
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 Z2692078340 (CHIKV_MACB-X0632)


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 Z2692078340 (CHIKV_MACB-X0632) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:25.0
occ:1.00
 O D:HOH390 3.0 15.6 0.5
N D:GLY112 3.3 27.5 1.0
C2 D:DMS201 3.4 69.6 1.0
N D:TYR114 3.5 22.7 1.0
CA D:GLY112 3.7 28.3 1.0
CB D:TYR114 3.7 22.2 1.0
S D:DMS201 3.8 80.0 1.0
N D:VAL113 3.8 26.6 1.0
N D:THR111 3.8 23.9 1.0
CA D:SER110 3.8 20.4 1.0
N D:SER110 3.8 19.4 1.0
C D:GLY112 3.9 28.4 1.0
C2 D:DMS203 4.0 50.8 1.0
C D:SER110 4.0 23.4 1.0
CA D:TYR114 4.1 22.4 1.0
CG D:TYR114 4.3 19.6 1.0
O D:HOH395 4.4 27.6 0.5
C D:THR111 4.4 28.3 1.0
O D:DMS201 4.4 81.3 1.0
C D:VAL113 4.5 24.5 1.0
O D:GLY112 4.6 29.1 1.0
CA D:VAL113 4.7 28.1 1.0
C1 D:DMS203 4.7 54.5 1.0
CG2 D:VAL113 4.7 35.5 1.0
CA D:THR111 4.7 25.7 1.0
CD2 D:TYR114 4.7 20.1 1.0
CD1 D:TYR114 4.8 20.4 1.0
C D:TYR114 4.9 23.7 1.0
O D:SER110 4.9 23.7 1.0
C D:LEU109 4.9 19.8 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: Sun Jul 13 02:18:22 2025

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