Chlorine in PDB 7h7r: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)

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 Z33546965 (CHIKV_MACB-X0934):
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 Z33546965 (CHIKV_MACB-X0934), PDB code: 7h7r 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) 56.60 / 1.38
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.222, 87.222, 85.248, 90, 90, 120
R / Rfree (%) 17.5 / 20.5

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 Z33546965 (CHIKV_MACB-X0934) (pdb code 7h7r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 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 Z33546965 (CHIKV_MACB-X0934), PDB code: 7h7r:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 1 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:33.2
occ:1.00
 O A:THR111 2.6 15.7 0.7
O A:HOH511 2.9 14.0 0.7
O A:HOH408 2.9 14.4 0.7
C1 A:DMS202 3.1 15.1 0.7
O A:HOH377 3.5 16.4 0.7
N A:THR111 3.5 17.0 0.7
C A:THR111 3.5 16.5 0.7
OG1 A:THR111 3.8 17.0 0.7
N A:SER110 3.9 16.6 1.0
CB A:TYR114 3.9 15.4 1.0
O A:HOH380 3.9 19.4 0.7
CA A:THR111 4.0 17.0 0.7
N A:TYR114 4.1 16.5 1.0
CA A:SER110 4.2 16.7 1.0
C A:SER110 4.2 18.1 1.0
O A:HOH415 4.3 14.5 0.7
CG A:TYR114 4.4 15.6 1.0
N A:VAL113 4.5 20.8 1.0
N A:GLY112 4.5 17.8 0.7
CA A:TYR114 4.6 17.0 1.0
S A:DMS202 4.6 14.7 0.7
CB A:THR111 4.6 16.5 0.7
O A:LEU108 4.7 15.6 1.0
O A:HOH342 4.7 19.9 0.7
C A:LEU109 4.7 15.6 1.0
CD2 A:TYR114 4.8 15.6 1.0
CB A:ALA22 4.8 12.2 1.0
C A:GLY112 4.8 18.8 0.7
CA A:GLY112 4.8 19.1 0.7
CG2 A:VAL113 4.9 22.9 1.0
O A:DMS202 4.9 13.8 0.7

Chlorine binding site 2 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 2 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:24.1
occ:1.00
 N B:ARG144 3.0 26.0 1.0
O B:HOH376 3.4 28.1 0.7
N B:ASP145 3.5 28.0 0.7
CB B:CYS143 3.6 21.5 1.0
O B:DMS203 3.8 54.4 1.0
CA B:CYS143 3.8 19.6 1.0
CE3 B:TRP148 3.9 21.6 1.0
C B:CYS143 3.9 22.2 1.0
CB B:ASP145 4.0 31.8 0.7
CA B:ARG144 4.0 28.1 1.0
CB B:ARG144 4.2 30.4 1.0
CD2 B:TRP148 4.2 22.2 1.0
C1 B:DMS203 4.2 52.0 1.0
C B:ARG144 4.2 28.7 1.0
CB B:TRP148 4.3 25.0 1.0
CA B:ASP145 4.4 30.6 0.7
CG B:TRP148 4.4 24.3 1.0
CZ3 B:TRP148 4.5 22.2 1.0
S B:DMS203 4.6 61.8 1.0
CG B:ARG144 4.8 32.2 1.0
O B:HOH458 4.8 20.8 0.7
O B:HOH491 4.8 39.9 0.7
SG B:CYS143 5.0 23.9 1.0

Chlorine binding site 3 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 3 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:16.6
occ:1.00
 O B:HOH390 3.2 19.2 0.7
N B:GLY112 3.3 19.1 1.0
N B:TYR114 3.5 15.5 1.0
CB B:TYR114 3.6 14.6 1.0
CA B:GLY112 3.7 18.7 1.0
N B:VAL113 3.8 17.7 1.0
N B:THR111 3.8 17.2 1.0
C B:GLY112 3.9 16.9 1.0
CA B:SER110 4.0 13.8 1.0
O B:DMS201 4.0 106.3 0.7
N B:SER110 4.0 15.1 1.0
S B:DMS201 4.1 111.9 0.7
C B:SER110 4.1 15.8 1.0
CA B:TYR114 4.1 15.1 1.0
CG B:TYR114 4.1 14.2 1.0
O B:HOH429 4.2 20.4 0.7
C B:THR111 4.4 21.8 1.0
C2 B:DMS201 4.4 110.7 0.7
C B:VAL113 4.5 19.1 1.0
O B:HOH380 4.5 31.0 0.7
O B:GLY112 4.6 17.1 1.0
CA B:THR111 4.7 16.6 1.0
CA B:VAL113 4.7 19.4 1.0
CD2 B:TYR114 4.7 15.3 1.0
CD1 B:TYR114 4.7 14.1 1.0
C2 B:DMS202 4.7 37.3 0.7
CG2 B:VAL113 4.7 25.5 1.0
C1 B:DMS202 4.7 35.3 0.7
C B:TYR114 4.9 15.5 1.0
O B:SER110 4.9 16.9 1.0

Chlorine binding site 4 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 4 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl206

b:35.5
occ:1.00
 O B:HOH439 3.3 31.3 0.7
CD B:LYS13 3.4 39.5 0.7
N C:VAL52 3.5 25.9 1.0
CA C:PRO51 3.6 25.3 1.0
CB C:PRO51 3.8 26.2 1.0
CE B:MET9 3.9 31.0 1.0
CB C:PRO25 3.9 28.8 1.0
CG2 C:VAL52 4.1 27.3 1.0
C C:PRO51 4.1 26.7 1.0
O C:HOH336 4.2 35.9 0.7
CG C:PRO25 4.3 28.3 1.0
CG B:LYS13 4.3 36.8 0.7
CB B:LYS13 4.3 34.6 0.7
CB C:VAL52 4.4 24.3 1.0
CE B:LYS13 4.5 40.7 0.7
CA C:VAL52 4.6 24.5 1.0
CB B:MET9 4.6 31.4 1.0
CG C:PRO51 4.8 28.9 1.0
N C:PRO51 4.8 24.5 1.0
SD B:MET9 4.9 28.4 1.0

Chlorine binding site 5 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 5 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:39.9
occ:1.00
 N C:ARG144 3.2 29.9 1.0
N C:ASP145 3.4 35.4 0.7
C8 C:ONQ205 3.6 37.6 0.7
CB C:CYS143 3.7 25.1 1.0
CE3 C:TRP148 3.7 26.6 1.0
CB C:ASP145 3.9 38.9 0.7
CD2 C:TRP148 4.0 27.0 1.0
CB C:TRP148 4.0 27.9 1.0
CA C:ARG144 4.0 34.6 1.0
CA C:CYS143 4.1 23.3 1.0
CG C:TRP148 4.1 28.3 1.0
C C:CYS143 4.1 24.8 1.0
CB C:ARG144 4.2 38.5 1.0
C C:ARG144 4.2 35.7 1.0
CA C:ASP145 4.2 36.9 0.7
O C:HOH430 4.4 44.3 0.7
CZ3 C:TRP148 4.5 28.8 1.0
C9 C:ONQ205 4.6 40.3 0.7
O1 C:ONQ205 4.6 43.8 0.7
N C:ONQ205 4.7 33.6 0.7
O C:ASP145 4.8 30.1 0.7
SG C:CYS143 4.9 24.4 1.0
CG C:ARG144 4.9 50.9 1.0
CE2 C:TRP148 4.9 29.9 1.0
O C:HOH358 5.0 26.0 0.7

Chlorine binding site 6 out of 6 in 7h7r

Go back to Chlorine Binding Sites List in 7h7r
Chlorine binding site 6 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z33546965 (CHIKV_MACB-X0934)


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 Z33546965 (CHIKV_MACB-X0934) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:39.6
occ:1.00
 N D:ARG144 3.2 30.9 1.0
N1 D:ONQ206 3.4 44.7 0.7
N D:ASP145 3.6 36.0 1.0
CB D:CYS143 3.7 26.4 1.0
CB D:ASP145 3.7 43.9 1.0
CE3 D:TRP148 3.9 35.5 1.0
C8 D:ONQ206 3.9 41.4 0.7
CA D:CYS143 3.9 25.1 1.0
C D:CYS143 4.0 25.4 1.0
CB D:TRP148 4.0 29.7 1.0
C9 D:ONQ206 4.1 41.9 0.7
CD2 D:TRP148 4.1 36.7 1.0
CA D:ARG144 4.1 35.3 1.0
C D:ARG144 4.2 37.9 1.0
CG D:TRP148 4.2 35.5 1.0
CA D:ASP145 4.3 40.9 1.0
CB D:ARG144 4.4 42.5 1.0
CZ3 D:TRP148 4.6 38.6 1.0
SG D:CYS143 4.8 27.9 1.0
O D:HOH331 5.0 21.7 0.7
CG D:ASP145 5.0 50.0 1.0
O D:ASP145 5.0 32.3 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 22:34:30 2024

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