Chlorine in PDB 7h7k: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z768399682 (CHIKV_MACB-X0858)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z768399682 (CHIKV_MACB-X0858)

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 Z768399682 (CHIKV_MACB-X0858):
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 Z768399682 (CHIKV_MACB-X0858), PDB code: 7h7k 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) 75.52 / 1.41
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.205, 87.205, 85.185, 90, 90, 120
R / Rfree (%) 18.3 / 21.3

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 Z768399682 (CHIKV_MACB-X0858) (pdb code 7h7k). 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 Z768399682 (CHIKV_MACB-X0858), PDB code: 7h7k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:28.6
occ:1.00
 NZ A:LYS13 3.3 29.4 1.0
N A:ASP10 3.5 18.4 1.0
CB B:PRO42 3.7 26.3 1.0
CG B:PRO42 3.7 24.4 1.0
C1 A:DMS208 3.8 42.5 1.0
CE A:LYS13 3.8 32.7 1.0
CB A:ASP10 3.8 19.5 1.0
CB A:MET9 3.9 19.3 1.0
CD A:LYS13 3.9 29.0 1.0
CA A:MET9 4.0 19.9 1.0
OH B:TYR38 4.1 36.9 1.0
NH2 A:ARG144 4.2 39.3 1.0
O A:HOH304 4.2 41.0 1.0
C A:MET9 4.3 18.6 1.0
CA A:ASP10 4.3 18.8 1.0
CE2 B:TYR38 4.3 31.2 1.0
O A:DMS208 4.4 47.6 1.0
CZ B:TYR38 4.4 34.1 1.0
CZ A:ARG144 4.7 36.4 1.0
S A:DMS208 4.9 48.3 1.0

Chlorine binding site 2 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:29.4
occ:1.00
 N B:ARG144 3.2 30.5 0.6
O B:HOH434 3.4 31.9 0.6
N B:ASP145 3.5 32.8 0.6
CB B:CYS143 3.7 25.3 1.0
CB B:ASP145 3.8 33.9 0.6
CA B:CYS143 3.9 25.7 1.0
CE3 B:TRP148 4.0 27.7 1.0
C B:CYS143 4.1 28.2 1.0
CA B:ARG144 4.1 32.3 0.6
CB B:TRP148 4.2 27.9 1.0
CD2 B:TRP148 4.2 27.2 1.0
C B:ARG144 4.3 34.5 0.6
CA B:ASP145 4.3 33.3 0.6
C2 B:K0D204 4.3 52.6 0.6
C1 B:K0D204 4.3 52.6 0.6
CB B:ARG144 4.4 34.1 0.6
CG B:TRP148 4.4 29.8 1.0
CZ3 B:TRP148 4.7 27.1 1.0
O B:K0D204 4.9 54.0 0.6
SG B:CYS143 5.0 28.7 1.0
CG B:ARG144 5.0 36.0 0.6
C2 B:DMS201 5.0 45.2 1.0
O B:HOH447 5.0 31.0 1.0

Chlorine binding site 3 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:49.0
occ:1.00
 N C:ARG144 3.3 33.8 0.6
N C:ASP145 3.3 39.5 0.6
C1 C:K0D306 3.5 45.2 0.6
CB C:CYS143 3.7 26.2 1.0
O C:K0D306 3.8 46.5 0.6
CB C:ASP145 3.8 42.0 0.6
C2 C:K0D306 3.9 44.0 0.6
CE3 C:TRP148 3.9 33.8 0.6
CA C:ARG144 4.1 36.0 0.6
CA C:CYS143 4.1 26.8 1.0
CB C:TRP148 4.1 32.4 0.6
C C:ARG144 4.2 38.4 0.6
CA C:ASP145 4.2 40.3 0.6
CD2 C:TRP148 4.2 33.9 0.6
C C:CYS143 4.2 30.4 1.0
CB C:ARG144 4.2 38.5 0.6
CG C:TRP148 4.3 34.3 0.6
CG C:ARG144 4.4 41.0 0.6
CZ3 C:TRP148 4.6 33.5 0.6
O C:ASP145 4.7 38.0 0.6
C C:K0D306 4.8 44.7 0.6
SG C:CYS143 4.8 27.2 1.0
O C:HOH442 4.9 27.3 1.0
C C:ASP145 5.0 37.1 0.6

Chlorine binding site 4 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:55.1
occ:0.55
 CB C:PRO51 3.1 36.8 1.0
CA C:PRO51 3.2 34.8 1.0
N C:VAL52 3.4 30.6 1.0
O B:HOH397 3.5 38.0 0.6
O C:HOH451 3.6 41.5 1.0
C C:PRO51 3.9 34.6 1.0
CB B:MET9 4.2 31.3 0.6
CB C:PRO25 4.2 38.4 1.0
CG C:PRO51 4.3 40.0 1.0
CG2 C:VAL52 4.4 33.1 1.0
SD B:MET9 4.4 32.1 0.6
CD B:LYS13 4.5 42.9 0.6
N C:PRO51 4.5 31.1 1.0
CA C:VAL52 4.6 30.9 1.0
CB C:VAL52 4.6 29.3 1.0
CE B:MET9 4.6 34.4 0.6
CG C:PRO25 4.8 37.0 1.0
CG B:MET9 4.9 31.1 0.6

Chlorine binding site 5 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:40.9
occ:1.00
 N D:ARG144 3.2 34.6 0.6
N1 D:K0D207 3.3 63.0 0.6
S D:K0D207 3.3 65.4 0.6
N D:ASP145 3.6 36.4 0.6
CB D:CYS143 3.7 31.1 1.0
CE3 D:TRP148 3.9 35.2 0.6
CA D:CYS143 3.9 29.4 1.0
CB D:ASP145 3.9 40.1 0.6
C D:CYS143 4.0 31.8 1.0
CD2 D:TRP148 4.1 36.2 0.6
CB D:TRP148 4.1 34.6 0.6
CA D:ARG144 4.1 36.9 0.6
CG D:TRP148 4.2 35.6 0.6
C D:ARG144 4.3 36.4 0.6
CA D:ASP145 4.4 38.9 0.6
CB D:ARG144 4.4 40.2 0.6
C8 D:K0D207 4.5 61.1 0.6
CZ3 D:TRP148 4.6 36.0 0.6
N2 D:K0D207 4.8 63.2 0.6
O D:HOH304 4.9 30.1 1.0
SG D:CYS143 5.0 29.8 1.0

Chlorine binding site 6 out of 6 in 7h7k

Go back to Chlorine Binding Sites List in 7h7k
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 Z768399682 (CHIKV_MACB-X0858)


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 Z768399682 (CHIKV_MACB-X0858) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:26.4
occ:1.00
 O D:THR111 2.4 32.8 0.6
O D:HOH379 3.2 22.8 1.0
C D:THR111 3.5 29.4 0.6
S D:DMS201 3.6 39.7 0.6
N D:TYR114 3.7 22.2 0.6
CB D:TYR114 3.7 20.7 0.6
C2 D:DMS201 3.8 36.1 0.6
O D:DMS201 3.8 35.8 0.6
N D:THR111 3.9 25.5 0.6
N D:SER110 3.9 20.7 0.6
CA D:SER110 4.0 21.7 0.6
N D:VAL113 4.0 27.7 0.6
O D:HOH418 4.0 34.0 1.0
C2 D:DMS203 4.1 53.5 1.0
C D:SER110 4.1 23.7 0.6
CG D:TYR114 4.2 19.8 0.6
CA D:TYR114 4.2 21.3 0.6
C D:GLY112 4.3 29.7 0.6
N D:GLY112 4.4 31.3 0.6
CA D:THR111 4.4 27.0 0.6
CA D:GLY112 4.4 30.4 0.6
CG2 D:VAL113 4.4 29.1 0.6
C1 D:DMS203 4.5 49.4 1.0
C D:VAL113 4.6 23.0 0.6
CD2 D:TYR114 4.7 19.6 0.6
CD1 D:TYR114 4.8 19.9 0.6
CA D:VAL113 4.8 27.0 0.6
O D:GLY112 4.9 28.5 0.6
O D:HOH388 4.9 29.8 1.0
OG1 D:THR111 4.9 30.8 0.6
C D:TYR114 4.9 22.0 0.6
O D:SER110 5.0 23.0 0.6
S D:DMS203 5.0 52.0 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 22:27:51 2024

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