Chlorine in PDB 7h81: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z940713508 (CHIKV_MACB-X1114)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z940713508 (CHIKV_MACB-X1114)

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 Z940713508 (CHIKV_MACB-X1114):
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 Z940713508 (CHIKV_MACB-X1114), PDB code: 7h81 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) 56.66 / 1.49
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.261, 87.261, 85.392, 90, 90, 120
R / Rfree (%) 19.1 / 22.8

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 Z940713508 (CHIKV_MACB-X1114) (pdb code 7h81). 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 Z940713508 (CHIKV_MACB-X1114), PDB code: 7h81:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:18.6
occ:1.00
 O A:HOH490 3.1 36.0 0.6
O A:HOH378 3.1 18.8 1.0
N A:GLY112 3.3 23.3 1.0
N A:TYR114 3.4 23.9 1.0
CB A:TYR114 3.6 21.5 1.0
CA A:GLY112 3.6 23.6 1.0
CAC A:BAQ209 3.7 15.8 0.6
N A:VAL113 3.7 25.6 1.0
CA A:SER110 3.7 18.3 1.0
N A:THR111 3.7 21.1 1.0
N A:SER110 3.8 19.9 1.0
C A:GLY112 3.8 24.5 1.0
CAB A:BAQ209 3.8 15.1 0.6
C A:SER110 4.0 19.9 1.0
CA A:TYR114 4.1 22.2 1.0
CG A:TYR114 4.2 21.1 1.0
C A:THR111 4.4 23.7 1.0
C A:VAL113 4.4 25.7 1.0
O A:GLY112 4.5 24.4 1.0
O A:HOH437 4.5 28.9 0.6
CG2 A:VAL113 4.6 31.3 1.0
CA A:VAL113 4.6 27.2 1.0
CD2 A:TYR114 4.7 20.6 1.0
O A:HOH414 4.7 33.0 0.6
CA A:THR111 4.7 21.1 1.0
CD1 A:TYR114 4.8 22.6 1.0
C A:TYR114 4.8 19.9 1.0
O A:SER110 4.9 21.1 1.0
C A:LEU109 4.9 18.7 1.0
NAE A:BAQ209 4.9 15.1 0.6
N A:SER115 5.0 20.8 1.0

Chlorine binding site 2 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:27.6
occ:1.00
 O A:HOH449 2.6 35.5 0.6
N A:ARG144 3.2 23.3 1.0
C1 A:DMS202 3.4 56.1 0.6
O A:DMS202 3.5 55.0 0.6
N A:ASP145 3.5 25.4 0.6
CB A:CYS143 3.8 21.1 1.0
S A:DMS202 3.8 57.8 0.6
CE3 A:TRP148 3.9 25.8 1.0
CB A:ASP145 3.9 28.2 0.6
CA A:ARG144 4.0 24.3 1.0
CA A:CYS143 4.0 19.8 1.0
C A:CYS143 4.1 20.6 1.0
CD2 A:TRP148 4.1 24.3 1.0
CB A:TRP148 4.1 23.8 1.0
C A:ARG144 4.2 26.7 1.0
CG A:TRP148 4.2 26.6 1.0
CB A:ARG144 4.3 28.7 1.0
CA A:ASP145 4.3 26.6 0.6
CZ3 A:TRP148 4.6 24.9 1.0
O A:HOH311 4.8 25.9 1.0
SG A:CYS143 4.9 21.9 1.0

Chlorine binding site 3 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:41.5
occ:1.00
 NZ A:LYS13 3.1 43.2 1.0
C1 A:DMS210 3.4 78.7 1.0
N A:ASP10 3.4 19.6 1.0
CB B:PRO42 3.5 25.9 0.6
CG B:PRO42 3.6 24.3 0.6
CB A:ASP10 3.8 21.1 1.0
CB A:MET9 3.8 22.3 1.0
CE A:LYS13 3.9 44.5 1.0
CA A:MET9 3.9 21.9 1.0
NH2 A:ARG144 3.9 41.0 1.0
C A:MET9 4.2 21.1 1.0
OH B:TYR38 4.2 46.3 1.0
CD A:LYS13 4.2 39.0 1.0
O A:DMS210 4.2 73.4 1.0
CA A:ASP10 4.2 19.9 1.0
CE2 B:TYR38 4.5 37.9 1.0
O A:HOH301 4.5 33.5 0.6
CZ B:TYR38 4.5 43.4 1.0
S A:DMS210 4.6 82.3 1.0
CZ A:ARG144 4.6 39.7 1.0
NE A:ARG144 4.9 41.2 1.0
CD B:PRO42 4.9 25.3 0.6

Chlorine binding site 4 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:42.2
occ:1.00
 N B:ARG144 3.1 42.6 1.0
O B:DMS201 3.2 81.1 1.0
N B:ASP145 3.4 43.6 1.0
CB B:CYS143 3.7 33.5 1.0
CB B:ASP145 3.8 47.0 1.0
CA B:CYS143 3.9 34.1 1.0
CA B:ARG144 4.0 46.6 1.0
C B:CYS143 4.0 37.8 1.0
CE3 B:TRP148 4.0 33.5 1.0
C B:ARG144 4.2 48.0 1.0
CB B:ARG144 4.2 50.6 1.0
CB B:TRP148 4.2 37.1 1.0
CA B:ASP145 4.2 47.0 1.0
S B:DMS201 4.2 78.6 1.0
CD2 B:TRP148 4.2 35.9 1.0
CG B:TRP148 4.3 38.2 1.0
C1 B:DMS201 4.6 75.1 1.0
CZ3 B:TRP148 4.8 30.4 1.0
CG B:ARG144 4.9 51.7 1.0
O B:ASP145 5.0 41.2 1.0

Chlorine binding site 5 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:20.1
occ:1.00
 O B:HOH365 3.2 22.8 1.0
N B:GLY112 3.2 23.0 1.0
N B:TYR114 3.4 21.9 1.0
CAC B:BAQ204 3.5 19.4 0.6
CB B:TYR114 3.6 18.4 1.0
NAE B:BAQ205 3.6 39.7 0.6
CA B:GLY112 3.6 24.1 1.0
CAB B:BAQ204 3.7 18.3 0.6
N B:THR111 3.7 21.5 1.0
N B:VAL113 3.7 23.8 0.6
C B:GLY112 3.8 23.2 1.0
CA B:SER110 3.8 17.6 1.0
N B:SER110 3.8 17.8 1.0
CAC B:BAQ205 3.8 40.0 0.6
C B:SER110 4.0 22.2 1.0
CA B:TYR114 4.0 22.1 1.0
CG B:TYR114 4.1 18.7 1.0
O B:HOH316 4.2 31.4 1.0
CG2 B:VAL113 4.2 23.9 0.6
CAF B:BAQ205 4.3 38.9 0.6
C B:THR111 4.3 25.1 1.0
C B:VAL113 4.4 22.7 0.6
O B:GLY112 4.5 22.2 1.0
CA B:VAL113 4.6 23.8 0.6
CAB B:BAQ205 4.6 40.4 0.6
CA B:THR111 4.6 21.4 1.0
CD2 B:TYR114 4.7 17.3 1.0
OAA B:BAQ205 4.7 38.0 0.6
CD1 B:TYR114 4.7 19.2 1.0
C B:TYR114 4.8 19.9 1.0
O B:SER110 4.8 22.7 1.0
NAE B:BAQ204 4.9 18.9 0.6
N B:SER115 4.9 19.9 1.0
C B:LEU109 4.9 16.8 1.0

Chlorine binding site 6 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:51.2
occ:1.00
 N C:ARG144 3.3 37.8 1.0
N C:ASP145 3.5 42.0 0.5
C1 C:DMS305 3.5 93.7 1.0
O C:DMS305 3.6 94.1 1.0
CB C:CYS143 3.7 28.8 1.0
CE3 C:TRP148 3.9 33.5 1.0
CB C:TRP148 4.0 35.8 1.0
CA C:ARG144 4.1 39.8 1.0
CA C:CYS143 4.1 29.1 1.0
CD2 C:TRP148 4.1 37.5 1.0
CB C:ASP145 4.1 43.8 0.5
CB C:ARG144 4.1 47.0 1.0
CG C:TRP148 4.1 38.3 1.0
C C:CYS143 4.2 34.5 1.0
S C:DMS305 4.3 97.6 1.0
C C:ARG144 4.3 41.4 1.0
CA C:ASP145 4.4 42.1 0.5
O C:HOH520 4.5 52.1 1.0
CG C:ARG144 4.6 58.2 1.0
CZ3 C:TRP148 4.7 36.3 1.0
O C:ASP145 4.9 39.5 0.5
O C:HOH435 4.9 28.6 1.0
SG C:CYS143 4.9 30.9 1.0
CE2 C:TRP148 5.0 38.3 1.0

Chlorine binding site 7 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:30.7
occ:1.00
 O C:HOH478 3.0 30.1 1.0
N C:GLY112 3.3 37.4 1.0
O C:HOH463 3.5 34.7 0.6
CB C:TYR114 3.5 31.1 1.0
N C:TYR114 3.6 35.1 1.0
CA C:GLY112 3.7 42.0 1.0
N C:VAL113 3.8 41.9 1.0
CAC C:BAQ304 3.8 29.4 0.6
N C:THR111 3.8 27.5 1.0
CAB C:BAQ304 3.8 28.6 0.6
N C:SER110 3.9 24.9 1.0
C C:GLY112 4.0 40.0 1.0
CA C:SER110 4.0 25.2 1.0
CG C:TYR114 4.1 30.8 1.0
C C:SER110 4.1 27.1 1.0
CA C:TYR114 4.2 32.3 1.0
O C:HOH517 4.4 36.3 0.6
C C:THR111 4.4 35.6 1.0
CG2 C:VAL113 4.5 49.1 1.0
CD2 C:TYR114 4.5 30.6 1.0
C C:VAL113 4.6 39.1 1.0
CA C:THR111 4.7 29.5 1.0
CA C:VAL113 4.7 44.5 1.0
O C:GLY112 4.8 38.2 1.0
CD1 C:TYR114 4.8 29.1 1.0
C C:TYR114 4.9 31.6 1.0
CB C:ALA22 4.9 27.8 1.0
C C:LEU109 4.9 25.5 1.0

Chlorine binding site 8 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl203

b:48.1
occ:1.00
 N D:ARG144 3.3 40.2 0.6
N D:ASP145 3.6 45.1 0.6
CB D:CYS143 3.7 37.4 1.0
CE3 D:TRP148 3.8 40.4 1.0
CA D:CYS143 3.9 35.1 1.0
CD2 D:TRP148 4.0 43.0 1.0
C D:CYS143 4.1 37.8 1.0
CB D:TRP148 4.1 41.7 1.0
CB D:ASP145 4.1 47.1 0.6
CA D:ARG144 4.2 44.5 0.6
CG D:TRP148 4.2 44.6 1.0
CB D:ARG144 4.3 48.5 0.6
C D:ARG144 4.4 45.1 0.6
CA D:ASP145 4.5 45.8 0.6
CZ3 D:TRP148 4.6 41.7 1.0
CE2 D:TRP148 4.9 44.4 1.0

Chlorine binding site 9 out of 9 in 7h81

Go back to Chlorine Binding Sites List in 7h81
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 Z940713508 (CHIKV_MACB-X1114)


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 Z940713508 (CHIKV_MACB-X1114) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:21.9
occ:1.00
 O D:HOH358 3.2 22.4 1.0
N D:GLY112 3.3 27.5 1.0
O D:HOH412 3.4 42.7 0.6
N D:TYR114 3.5 23.2 1.0
CAC D:BAQ205 3.6 20.8 0.6
CB D:TYR114 3.6 22.2 1.0
CA D:GLY112 3.7 27.8 1.0
N D:VAL113 3.7 26.5 0.6
CAB D:BAQ205 3.7 20.0 0.6
N D:SER110 3.7 20.7 1.0
CA D:SER110 3.7 22.6 1.0
N D:THR111 3.8 25.8 1.0
C D:GLY112 3.8 27.2 1.0
C D:SER110 3.9 26.1 1.0
CA D:TYR114 4.1 22.6 1.0
CG D:TYR114 4.2 20.4 1.0
CG2 D:VAL113 4.2 29.5 0.6
O D:HOH409 4.3 33.9 0.6
C D:THR111 4.4 31.1 1.0
O D:HOH402 4.5 43.8 1.0
C D:VAL113 4.5 25.1 0.6
O D:GLY112 4.6 29.1 1.0
CA D:VAL113 4.6 27.1 0.6
CD2 D:TYR114 4.6 21.1 1.0
CA D:THR111 4.7 28.8 1.0
O D:SER110 4.8 26.8 1.0
C D:LEU109 4.8 21.1 1.0
C D:TYR114 4.8 25.0 1.0
CD1 D:TYR114 4.9 22.9 1.0
NAE D:BAQ205 4.9 21.1 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 22:34:40 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy