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Chlorine in PDB 7h6k: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 (CHIKV_MACB-X0281)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1041785508 (CHIKV_MACB-X0281)

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 Z1041785508 (CHIKV_MACB-X0281):
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 Z1041785508 (CHIKV_MACB-X0281), PDB code: 7h6k 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) 75.67 / 1.33
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.374, 87.374, 85.505, 90, 90, 120
R / Rfree (%) 17.7 / 20.1

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 Z1041785508 (CHIKV_MACB-X0281) (pdb code 7h6k). 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 Z1041785508 (CHIKV_MACB-X0281), PDB code: 7h6k:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h6k

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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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:21.0
occ:1.00
 O A:HOH382 3.3 16.1 1.0
N A:GLY112 3.3 20.9 1.0
C2 A:DMS206 3.4 24.1 0.6
N A:TYR114 3.5 18.8 1.0
S A:DMS206 3.6 35.1 0.6
CB A:TYR114 3.7 17.9 1.0
N A:VAL113 3.7 23.2 1.0
CA A:GLY112 3.8 21.2 1.0
N A:THR111 3.8 15.6 1.0
C A:GLY112 3.9 20.3 1.0
CA A:SER110 3.9 15.2 1.0
O A:DMS206 3.9 23.2 0.6
N A:SER110 4.0 14.3 1.0
C A:SER110 4.0 16.1 1.0
O A:HOH393 4.1 33.6 1.0
CA A:TYR114 4.1 19.1 1.0
CG A:TYR114 4.2 18.5 1.0
C A:THR111 4.4 23.1 1.0
C A:VAL113 4.5 25.2 1.0
O A:GLY112 4.6 22.0 1.0
CD2 A:TYR114 4.6 18.5 1.0
CA A:VAL113 4.6 24.8 1.0
CG2 A:VAL113 4.7 30.8 1.0
CA A:THR111 4.7 17.1 1.0
CD1 A:TYR114 4.8 19.5 1.0
C A:TYR114 4.9 16.7 1.0
O A:SER110 4.9 17.7 1.0
O A:HOH383 4.9 28.7 1.0

Chlorine binding site 2 out of 9 in 7h6k

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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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:21.0
occ:1.00
 O A:HOH433 3.2 25.1 1.0
N A:ARG144 3.2 17.8 0.7
N A:ASP145 3.4 20.2 0.7
CB A:CYS143 3.7 16.6 1.0
C1 A:DMS203 3.9 52.4 1.0
CB A:ASP145 3.9 23.3 0.7
O A:DMS203 3.9 43.4 1.0
CA A:CYS143 4.0 15.6 1.0
CE3 A:TRP148 4.0 19.8 1.0
CA A:ARG144 4.1 19.4 0.7
C A:CYS143 4.1 16.4 1.0
C A:ARG144 4.2 21.4 0.7
CD2 A:TRP148 4.2 20.6 1.0
CB A:TRP148 4.3 18.8 1.0
CA A:ASP145 4.3 22.4 0.7
CB A:ARG144 4.3 21.0 0.7
CG A:TRP148 4.3 19.8 1.0
S A:DMS203 4.4 65.3 1.0
CZ3 A:TRP148 4.7 20.4 1.0
O A:HOH328 4.8 21.6 1.0
SG A:CYS143 4.9 18.8 1.0

Chlorine binding site 3 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:21.0
occ:1.00
 O A:HOH308 3.3 30.6 0.7
NZ A:LYS13 3.3 20.4 1.0
N A:ASP10 3.4 15.6 1.0
CB B:PRO42 3.7 17.6 1.0
CE A:LYS13 3.8 20.9 1.0
CB A:ASP10 3.9 16.7 1.0
C1 A:DMS211 3.9 22.5 1.0
CG B:PRO42 3.9 18.4 1.0
CD A:LYS13 3.9 20.0 1.0
CB A:MET9 3.9 16.4 1.0
CA A:MET9 4.0 15.9 1.0
OH B:TYR38 4.0 28.3 1.0
O B:HOH340 4.2 33.2 0.7
C A:MET9 4.2 15.2 1.0
CE2 B:TYR38 4.3 22.6 1.0
CA A:ASP10 4.3 15.1 1.0
CZ B:TYR38 4.3 23.9 1.0
NH2 A:ARG144 4.4 31.5 0.7
O A:DMS211 4.6 31.5 1.0
O A:HOH304 4.9 33.4 0.7
CZ A:ARG144 4.9 29.0 0.7

Chlorine binding site 4 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:23.3
occ:1.00
 N B:ARG144 3.2 21.4 1.0
O B:HOH433 3.3 24.2 0.7
N B:ASP145 3.5 27.1 0.7
O B:DMS201 3.8 45.4 0.7
CB B:CYS143 3.8 19.1 1.0
CB B:ASP145 3.9 31.0 0.7
CE3 B:TRP148 3.9 21.7 1.0
C1 B:DMS201 3.9 48.9 0.7
CA B:CYS143 4.1 18.8 1.0
CA B:ARG144 4.1 24.3 1.0
CD2 B:TRP148 4.1 21.9 1.0
C B:CYS143 4.1 20.5 1.0
CB B:TRP148 4.2 24.9 1.0
C B:ARG144 4.2 27.2 1.0
CG B:TRP148 4.3 24.9 1.0
CA B:ASP145 4.3 28.6 0.7
CB B:ARG144 4.3 25.1 1.0
S B:DMS201 4.4 51.6 0.7
CZ3 B:TRP148 4.6 22.9 1.0
O B:HOH451 4.9 25.6 1.0
CG B:ARG144 5.0 27.5 1.0

Chlorine binding site 5 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:19.5
occ:0.68
 N B:GLY112 3.3 17.6 0.7
O B:HOH379 3.3 17.8 1.0
O B:DMS204 3.4 57.0 0.7
N B:TYR114 3.4 17.6 0.7
S B:DMS204 3.5 65.7 0.7
CB B:TYR114 3.5 16.4 0.7
N B:VAL113 3.7 18.8 0.7
N B:THR111 3.7 16.6 0.7
CA B:GLY112 3.8 16.9 0.7
C B:GLY112 3.8 16.7 0.7
C2 B:DMS205 3.9 41.6 0.7
CA B:SER110 3.9 15.1 0.7
N B:SER110 4.0 15.1 0.7
CA B:TYR114 4.0 16.6 0.7
C B:SER110 4.0 16.2 0.7
CG B:TYR114 4.1 17.2 0.7
C1 B:DMS205 4.1 45.0 0.7
O B:HOH436 4.3 32.2 0.7
S B:DMS205 4.3 46.0 0.7
C B:VAL113 4.4 17.9 0.7
CG2 B:VAL113 4.4 22.1 0.7
C B:THR111 4.4 19.3 0.7
CA B:VAL113 4.5 18.4 0.7
O B:GLY112 4.5 17.6 0.7
CD2 B:TYR114 4.7 16.9 0.7
CA B:THR111 4.7 17.4 0.7
CD1 B:TYR114 4.7 17.1 0.7
C B:TYR114 4.8 16.4 0.7
C2 B:DMS204 4.8 62.5 0.7
N B:SER115 4.9 17.2 1.0
C1 B:DMS204 4.9 57.3 0.7
O B:SER110 4.9 16.7 0.7

Chlorine binding site 6 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:36.0
occ:1.00
 N C:ARG144 3.3 28.5 0.7
O C:HOH457 3.4 28.3 0.7
N C:ASP145 3.5 32.0 1.0
CE3 C:TRP148 3.7 25.1 1.0
CB C:CYS143 3.7 21.8 1.0
O C:HOH481 3.9 31.7 0.7
CB C:ASP145 3.9 34.1 1.0
CD2 C:TRP148 4.0 25.5 1.0
CA C:CYS143 4.0 23.2 1.0
C C:CYS143 4.2 27.0 1.0
CA C:ARG144 4.2 31.8 0.7
CB C:TRP148 4.2 28.6 1.0
C C:ARG144 4.3 32.8 0.7
CG C:TRP148 4.3 27.7 1.0
CA C:ASP145 4.4 33.3 1.0
CZ3 C:TRP148 4.4 25.8 1.0
CB C:ARG144 4.4 36.5 0.7
O C:HOH418 4.8 27.6 1.0
SG C:CYS143 4.9 25.9 1.0
CE2 C:TRP148 4.9 28.0 1.0

Chlorine binding site 7 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:36.5
occ:1.00
 O B:HOH426 3.0 32.0 1.0
N C:VAL52 3.6 23.1 1.0
CA C:PRO51 3.7 22.8 1.0
O C:HOH452 3.8 47.0 0.7
CB C:PRO25 3.8 26.2 1.0
CG2 C:VAL52 4.0 26.3 1.0
CB C:PRO51 4.1 25.9 1.0
CG C:PRO25 4.1 28.1 1.0
CD B:LYS13 4.1 27.9 0.7
CE B:MET9 4.1 27.6 1.0
C C:PRO51 4.2 25.8 1.0
CB B:MET9 4.4 26.7 1.0
O C:HOH490 4.4 35.9 1.0
CB C:VAL52 4.5 24.1 1.0
CA C:VAL52 4.6 22.7 1.0
CE B:LYS13 4.9 29.4 0.7
N C:PRO51 4.9 24.7 1.0
CG C:PRO51 4.9 25.5 1.0

Chlorine binding site 8 out of 9 in 7h6k

Go back to Chlorine Binding Sites List in 7h6k
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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:38.6
occ:1.00
 N D:ARG144 3.2 30.8 1.0
N D:ASP145 3.7 37.0 0.5
CB D:CYS143 3.8 32.0 1.0
CB D:ASP145 3.8 41.7 0.5
CE3 D:TRP148 4.0 33.9 1.0
CA D:CYS143 4.1 28.6 1.0
CA D:ARG144 4.1 35.4 1.0
C D:CYS143 4.1 28.9 1.0
CB D:TRP148 4.1 34.9 1.0
CD2 D:TRP148 4.1 37.2 1.0
CG D:TRP148 4.2 35.8 1.0
C D:ARG144 4.3 39.1 1.0
CB D:ARG144 4.3 42.6 1.0
CA D:ASP145 4.4 40.6 0.5
CZ3 D:TRP148 4.7 37.1 1.0
SG D:CYS143 5.0 32.9 1.0

Chlorine binding site 9 out of 9 in 7h6k

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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 Z1041785508 (CHIKV_MACB-X0281)


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 Z1041785508 (CHIKV_MACB-X0281) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:26.0
occ:1.00
 C2 D:DMS201 3.2 47.2 1.0
N D:GLY112 3.3 26.1 1.0
O D:HOH353 3.3 20.4 1.0
N D:TYR114 3.5 22.8 1.0
S D:DMS201 3.6 62.7 1.0
CB D:TYR114 3.6 21.6 1.0
N D:THR111 3.7 22.2 1.0
CA D:GLY112 3.8 25.9 1.0
N D:VAL113 3.8 25.4 1.0
O D:DMS201 3.8 65.8 1.0
C D:GLY112 3.9 26.7 1.0
N D:SER110 3.9 18.1 1.0
CA D:SER110 4.0 20.8 1.0
C D:SER110 4.0 24.3 1.0
C2 D:DMS203 4.1 53.8 1.0
O D:HOH369 4.1 33.8 1.0
CA D:TYR114 4.2 21.0 1.0
CG D:TYR114 4.2 18.6 1.0
C D:THR111 4.4 29.1 1.0
C D:VAL113 4.5 22.8 1.0
CG2 D:VAL113 4.5 32.7 1.0
C1 D:DMS203 4.6 59.4 1.0
O D:GLY112 4.6 26.5 1.0
CA D:VAL113 4.7 26.6 1.0
CD2 D:TYR114 4.7 20.9 1.0
CA D:THR111 4.7 22.9 1.0
CD1 D:TYR114 4.8 20.7 1.0
C D:TYR114 4.9 22.8 1.0
O D:SER110 5.0 25.0 1.0
O D:HOH366 5.0 30.0 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 22:14:16 2024

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