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Chlorine in PDB 7h9d: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)

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 Z728187792 (CHIKV_MACB-X1423):
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 Z728187792 (CHIKV_MACB-X1423), PDB code: 7h9d 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) 56.87 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.68, 87.68, 85.62, 90, 90, 120
R / Rfree (%) 20 / 23.7

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 Z728187792 (CHIKV_MACB-X1423) (pdb code 7h9d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 Z728187792 (CHIKV_MACB-X1423), PDB code: 7h9d:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 1 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.4
occ:1.00
 O A:HOH377 3.2 20.7 1.0
N A:GLY112 3.4 26.4 1.0
N A:TYR114 3.5 25.1 1.0
S A:DMS206 3.6 42.9 0.5
CB A:TYR114 3.7 22.4 1.0
N A:VAL113 3.7 30.3 1.0
O A:DMS206 3.7 40.1 0.5
CA A:GLY112 3.7 27.3 1.0
C1 A:DMS202 3.7 46.7 0.5
C A:GLY112 3.9 27.9 1.0
CA A:SER110 3.9 20.1 1.0
N A:THR111 4.0 23.8 1.0
N A:SER110 4.0 18.6 1.0
O A:HOH406 4.1 37.1 1.0
C A:SER110 4.2 22.8 1.0
CA A:TYR114 4.2 23.7 1.0
CG A:TYR114 4.2 22.0 1.0
C1 A:DMS206 4.3 42.3 0.5
C A:VAL113 4.5 30.8 1.0
C A:THR111 4.5 26.3 1.0
S A:DMS202 4.6 46.4 0.5
CD2 A:TYR114 4.6 21.1 1.0
CG2 A:VAL113 4.6 34.0 1.0
O A:GLY112 4.6 25.0 1.0
CA A:VAL113 4.6 32.4 1.0
O A:HOH416 4.8 28.2 1.0
CD1 A:TYR114 4.8 23.9 1.0
CA A:THR111 4.9 24.2 1.0
C A:TYR114 5.0 21.2 1.0

Chlorine binding site 2 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 2 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:32.5
occ:1.00
 O A:HOH439 2.9 15.9 0.3
N A:ARG144 3.2 26.8 1.0
S A:DMS203 3.3 55.3 0.5
N A:ASP145 3.4 27.4 1.0
O A:DMS203 3.7 51.9 0.5
CB A:CYS143 3.8 26.7 1.0
CB A:ASP145 3.8 39.4 1.0
CA A:CYS143 4.0 24.5 1.0
CE3 A:TRP148 4.0 29.9 1.0
CA A:ARG144 4.1 29.7 1.0
C A:CYS143 4.1 23.0 1.0
CD2 A:TRP148 4.2 28.0 1.0
C A:ARG144 4.2 32.5 1.0
CB A:TRP148 4.2 27.1 1.0
C2 A:DMS203 4.3 55.3 0.5
CA A:ASP145 4.3 36.2 1.0
CG A:TRP148 4.3 29.8 1.0
CB A:ARG144 4.3 33.7 1.0
CZ3 A:TRP148 4.8 27.4 1.0
C1 A:DMS203 4.8 52.9 0.5
O A:HOH328 4.9 27.1 1.0
SG A:CYS143 4.9 26.2 1.0
O A:ASP145 5.0 28.5 1.0

Chlorine binding site 3 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 3 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:35.2
occ:0.54
 C1 A:DMS211 3.4 109.8 1.0
N A:ASP10 3.4 21.7 1.0
OH B:TYR38 3.6 53.3 1.0
CB A:ASP10 3.9 24.9 1.0
CB A:MET9 4.0 25.8 1.0
CA A:MET9 4.0 23.4 1.0
O A:DMS211 4.0 89.1 1.0
CE A:LYS13 4.0 54.8 1.0
NH2 A:ARG144 4.0 42.9 1.0
C A:MET9 4.2 22.3 1.0
CA A:ASP10 4.3 23.3 1.0
S A:DMS211 4.4 108.5 1.0
CZ B:TYR38 4.4 39.5 1.0
CB B:PRO42 4.4 29.6 0.5
O A:HOH307 4.5 42.8 1.0
NZ A:LYS13 4.5 51.8 1.0
CZ A:ARG144 4.6 41.9 1.0
C2 A:DMS211 4.9 101.3 1.0
NE A:ARG144 4.9 42.2 1.0
CE2 B:TYR38 5.0 38.3 1.0

Chlorine binding site 4 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 4 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:50.6
occ:1.00
 O B:HOH388 2.8 62.9 0.5
N B:ARG144 3.0 49.3 1.0
N B:ASP145 3.6 47.7 1.0
O B:DMS203 3.7 77.4 1.0
CB B:CYS143 3.7 39.7 1.0
C1 B:DMS203 3.7 66.0 1.0
CA B:CYS143 3.8 37.2 1.0
C B:CYS143 3.9 39.2 1.0
CA B:ARG144 3.9 51.4 1.0
CE3 B:TRP148 3.9 39.9 1.0
CB B:ARG144 4.0 57.6 1.0
CD2 B:TRP148 4.2 42.0 1.0
S B:DMS203 4.2 74.6 1.0
C B:ARG144 4.2 50.1 1.0
CB B:ASP145 4.3 51.5 1.0
CB B:TRP148 4.4 46.2 1.0
CG B:TRP148 4.4 45.5 1.0
CA B:ASP145 4.6 54.0 1.0
O B:HOH315 4.6 23.7 0.5
CZ3 B:TRP148 4.6 36.9 1.0
CG B:ARG144 4.7 59.4 1.0

Chlorine binding site 5 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 5 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:22.1
occ:1.00
 N B:GLY112 3.3 23.2 1.0
O B:HOH355 3.3 22.5 1.0
N B:TYR114 3.4 23.9 1.0
CB B:TYR114 3.6 19.4 1.0
CA B:GLY112 3.6 24.6 1.0
O B:DMS201 3.7 74.3 1.0
N B:VAL113 3.7 27.0 1.0
C B:GLY112 3.8 25.0 1.0
N B:THR111 3.8 22.1 1.0
S B:DMS201 3.8 73.3 1.0
CA B:SER110 3.8 19.3 1.0
N B:SER110 4.0 19.2 1.0
C B:SER110 4.0 22.5 1.0
CA B:TYR114 4.1 22.4 1.0
CG B:TYR114 4.1 19.6 1.0
O B:HOH386 4.1 31.5 1.0
C1 B:DMS202 4.4 53.2 1.0
C B:THR111 4.4 24.6 1.0
C B:VAL113 4.5 29.8 1.0
O B:GLY112 4.5 25.1 1.0
CD2 B:TYR114 4.6 20.0 1.0
O B:HOH320 4.6 27.8 0.6
CA B:VAL113 4.6 28.0 1.0
CG2 B:VAL113 4.7 32.2 1.0
CD1 B:TYR114 4.7 19.4 1.0
CA B:THR111 4.8 23.2 1.0
C1 B:DMS201 4.8 60.9 1.0
C B:TYR114 4.8 21.3 1.0
O B:SER110 4.9 22.4 1.0
N B:SER115 5.0 22.5 1.0

Chlorine binding site 6 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 6 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl207

b:45.4
occ:0.54
 N C:VAL52 3.3 33.6 1.0
CD B:LYS13 3.3 66.3 1.0
O C:HOH349 3.3 36.8 0.5
CA C:PRO51 3.6 35.3 0.5
CB B:LYS13 3.6 59.0 1.0
CB C:PRO51 3.8 36.9 0.5
C C:PRO51 4.0 35.1 0.5
CG B:LYS13 4.0 63.3 1.0
CG2 C:VAL52 4.0 36.2 1.0
CB C:VAL52 4.1 32.1 1.0
CB C:PRO25 4.2 43.9 1.0
CE B:MET9 4.3 52.2 1.0
CA C:VAL52 4.3 33.5 1.0
CE B:LYS13 4.6 65.8 1.0
CG C:PRO25 4.8 41.4 1.0
N C:PRO51 4.9 34.1 0.5
SD B:MET9 4.9 57.6 1.0
CG C:PRO51 4.9 37.4 0.5
O B:LYS13 5.0 53.4 1.0

Chlorine binding site 7 out of 7 in 7h9d

Go back to Chlorine Binding Sites List in 7h9d
Chlorine binding site 7 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z728187792 (CHIKV_MACB-X1423)


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 Z728187792 (CHIKV_MACB-X1423) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:30.1
occ:1.00
 O D:HOH349 3.2 22.8 1.0
N D:GLY112 3.3 33.4 1.0
N D:TYR114 3.6 26.1 1.0
CB D:TYR114 3.6 24.5 1.0
CA D:GLY112 3.7 34.8 1.0
N D:THR111 3.8 27.7 1.0
N D:VAL113 3.8 31.0 1.0
N D:SER110 3.8 22.8 1.0
CA D:SER110 3.8 23.9 1.0
C2 D:DMS201 4.0 72.5 1.0
C D:GLY112 4.0 30.0 1.0
S D:DMS201 4.0 84.9 1.0
O D:DMS201 4.0 79.0 1.0
O D:HOH369 4.1 32.2 0.5
C D:SER110 4.1 27.4 1.0
CG D:TYR114 4.1 23.5 1.0
C2 D:DMS203 4.2 54.8 1.0
CA D:TYR114 4.2 24.4 1.0
C D:THR111 4.5 33.2 1.0
CD2 D:TYR114 4.6 24.0 1.0
C D:VAL113 4.7 27.8 1.0
CG2 D:VAL113 4.7 34.1 1.0
CA D:THR111 4.8 29.1 1.0
CA D:VAL113 4.8 29.9 1.0
O D:GLY112 4.8 33.8 1.0
CD1 D:TYR114 4.8 25.5 1.0
C1 D:DMS203 4.9 56.6 1.0
C D:LEU109 4.9 25.0 1.0
C D:TYR114 5.0 26.5 1.0
O D:SER110 5.0 27.1 1.0
O D:HOH373 5.0 35.0 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 22:56:59 2024

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