Chlorine in PDB 7h8p: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56912586 (CHIKV_MACB-X1271)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56912586 (CHIKV_MACB-X1271)

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 Z56912586 (CHIKV_MACB-X1271):
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 Z56912586 (CHIKV_MACB-X1271), PDB code: 7h8p 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) 75.92 / 1.50
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.67, 87.67, 85.593, 90, 90, 120
R / Rfree (%) 18.2 / 20.7

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 Z56912586 (CHIKV_MACB-X1271) (pdb code 7h8p). 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 Z56912586 (CHIKV_MACB-X1271), PDB code: 7h8p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h8p

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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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:24.4
occ:1.00
 O A:HOH385 3.2 19.1 0.5
N A:GLY112 3.3 25.1 1.0
O A:DMS205 3.4 40.8 1.0
S A:DMS205 3.5 38.8 1.0
N A:TYR114 3.5 25.1 1.0
CA A:GLY112 3.7 27.9 1.0
N A:VAL113 3.7 28.1 1.0
CB A:TYR114 3.7 22.3 1.0
N A:THR111 3.8 20.7 1.0
C1 A:DMS205 3.8 29.1 1.0
CA A:SER110 3.8 19.4 1.0
N A:SER110 3.9 18.8 1.0
C A:GLY112 3.9 26.1 1.0
C A:SER110 4.0 21.2 1.0
O A:HOH411 4.0 30.4 0.6
C1 A:DMS202 4.1 45.0 1.0
CA A:TYR114 4.2 23.3 1.0
CG A:TYR114 4.2 21.2 1.0
C A:THR111 4.4 25.3 1.0
CG2 A:VAL113 4.5 34.1 1.0
C A:VAL113 4.5 30.0 1.0
O A:HOH407 4.6 34.5 0.6
O A:GLY112 4.6 26.6 1.0
CA A:VAL113 4.6 28.5 1.0
CD2 A:TYR114 4.7 21.4 1.0
CA A:THR111 4.7 22.6 1.0
CD1 A:TYR114 4.8 23.2 1.0
C A:TYR114 4.9 22.1 1.0
O A:SER110 4.9 22.6 1.0
C A:LEU109 5.0 18.7 1.0

Chlorine binding site 2 out of 9 in 7h8p

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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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:27.0
occ:1.00
 N A:ARG144 3.3 25.1 0.6
O A:HOH378 3.4 32.0 0.6
N A:ASP145 3.5 26.4 1.0
CB A:CYS143 3.7 22.3 1.0
C1 A:DMS211 3.7 47.3 0.6
CB A:ASP145 3.9 29.3 1.0
CE3 A:TRP148 4.0 28.9 1.0
CA A:CYS143 4.0 23.3 1.0
CA A:ARG144 4.1 27.4 0.6
CB A:ARG144 4.1 30.7 0.6
C A:CYS143 4.1 22.3 1.0
CB A:TRP148 4.2 26.9 1.0
CD2 A:TRP148 4.2 29.6 1.0
O A:DMS211 4.2 47.5 0.6
C A:ARG144 4.3 27.4 0.6
CA A:ASP145 4.3 29.4 1.0
CG A:TRP148 4.3 30.1 1.0
C2 A:ABV210 4.7 22.0 0.6
CZ3 A:TRP148 4.7 26.9 1.0
S A:DMS211 4.7 50.2 0.6
O A:HOH344 4.8 22.6 1.0
O A:ASP145 5.0 27.7 1.0

Chlorine binding site 3 out of 9 in 7h8p

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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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:40.0
occ:1.00
 O A:HOH439 2.7 38.8 0.6
NZ A:LYS13 3.3 33.4 1.0
N A:ASP10 3.3 22.7 1.0
CB B:PRO42 3.6 34.8 1.0
CB A:MET9 3.8 23.0 1.0
CA A:MET9 3.8 22.1 1.0
CB A:ASP10 3.8 25.1 1.0
CE A:LYS13 3.8 33.3 1.0
CD A:LYS13 3.9 31.6 1.0
CG B:PRO42 3.9 33.1 1.0
OH B:TYR38 3.9 40.8 1.0
C A:MET9 4.1 20.8 1.0
CA A:ASP10 4.2 22.3 1.0
CZ B:TYR38 4.3 38.3 1.0
CE2 B:TYR38 4.4 33.1 1.0
O A:HOH336 4.4 36.5 0.6
O B:HOH320 4.6 40.2 1.0

Chlorine binding site 4 out of 9 in 7h8p

Go back to Chlorine Binding Sites List in 7h8p
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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:31.7
occ:1.00
 O B:HOH402 3.2 37.8 0.6
N B:ARG144 3.3 35.4 0.6
N B:ASP145 3.4 35.3 1.0
CB B:CYS143 3.7 28.9 1.0
CB B:ASP145 3.8 37.2 1.0
CE3 B:TRP148 3.9 27.2 1.0
O B:DMS203 4.0 66.0 1.0
CB B:TRP148 4.0 29.0 1.0
CA B:CYS143 4.0 28.9 1.0
C1 B:DMS203 4.1 56.0 1.0
CA B:ARG144 4.1 39.0 0.6
CD2 B:TRP148 4.1 28.1 1.0
C B:CYS143 4.2 32.3 1.0
CG B:TRP148 4.2 29.9 1.0
CB B:ARG144 4.2 42.4 0.6
CA B:ASP145 4.2 35.7 1.0
C B:ARG144 4.3 37.8 0.6
S B:DMS203 4.6 67.0 1.0
C2 B:ABV206 4.6 27.5 0.6
CZ3 B:TRP148 4.7 26.6 1.0
O B:HOH354 4.9 22.1 0.6
O B:ASP145 4.9 30.6 1.0

Chlorine binding site 5 out of 9 in 7h8p

Go back to Chlorine Binding Sites List in 7h8p
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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:21.4
occ:1.00
 O B:HOH364 3.1 20.2 0.6
N B:GLY112 3.3 22.7 1.0
O B:DMS201 3.4 66.6 1.0
N B:TYR114 3.5 22.6 1.0
S B:DMS201 3.5 66.3 1.0
C1 B:DMS202 3.7 44.7 1.0
CB B:TYR114 3.7 20.0 1.0
N B:VAL113 3.7 25.6 1.0
CA B:GLY112 3.7 24.0 1.0
N B:THR111 3.8 20.2 1.0
CA B:SER110 3.8 20.0 1.0
C B:GLY112 3.8 24.5 1.0
N B:SER110 3.9 18.9 1.0
O B:HOH380 3.9 34.9 0.6
C B:SER110 4.0 22.5 1.0
CA B:TYR114 4.2 21.9 1.0
CG B:TYR114 4.2 20.7 1.0
C1 B:DMS201 4.4 65.5 1.0
C B:THR111 4.4 21.9 1.0
C B:VAL113 4.5 26.5 1.0
O B:GLY112 4.6 24.3 1.0
CG2 B:VAL113 4.6 27.2 1.0
CA B:VAL113 4.6 26.9 1.0
CD2 B:TYR114 4.7 19.7 1.0
CA B:THR111 4.7 20.1 1.0
CD1 B:TYR114 4.8 21.2 1.0
O B:SER110 4.9 23.0 1.0
C B:TYR114 4.9 21.1 1.0
C B:LEU109 5.0 18.3 1.0

Chlorine binding site 6 out of 9 in 7h8p

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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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.6
occ:1.00
 O C:HOH424 2.9 30.2 0.6
N C:ARG144 3.3 32.0 0.6
N C:ASP145 3.5 34.6 1.0
CB C:CYS143 3.6 28.6 1.0
CE3 C:TRP148 3.8 30.7 1.0
CB C:ASP145 3.8 33.6 1.0
O C:HOH438 3.9 42.9 0.6
CA C:CYS143 4.0 26.2 1.0
CB C:TRP148 4.1 28.3 1.0
CD2 C:TRP148 4.1 31.1 1.0
CA C:ARG144 4.1 35.3 0.6
C C:CYS143 4.1 30.6 1.0
CG C:TRP148 4.2 31.8 1.0
C C:ARG144 4.2 34.9 0.6
CB C:ARG144 4.3 39.3 0.6
CA C:ASP145 4.3 33.3 1.0
CZ3 C:TRP148 4.6 32.9 1.0
C2 C:ABV207 4.8 26.6 0.6
CG C:ARG144 4.8 44.0 0.6
O C:HOH327 4.8 26.1 0.6
SG C:CYS143 4.9 28.4 1.0
O C:ASP145 5.0 27.9 1.0

Chlorine binding site 7 out of 9 in 7h8p

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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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:51.9
occ:1.00
 O B:HOH404 2.9 39.5 0.6
N C:VAL52 3.3 28.9 1.0
CA C:PRO51 3.5 30.2 1.0
CE B:MET9 3.6 45.4 1.0
CB C:PRO51 3.7 31.0 1.0
CD B:LYS13 3.8 41.7 1.0
O C:HOH331 3.9 38.7 0.6
CG2 C:VAL52 3.9 31.2 1.0
C C:PRO51 4.0 30.2 1.0
CB B:MET9 4.1 40.3 1.0
CB C:PRO25 4.2 33.6 1.0
CB C:VAL52 4.3 29.3 1.0
CA C:VAL52 4.4 28.9 1.0
CG C:PRO25 4.6 33.5 1.0
SD B:MET9 4.6 43.5 1.0
CE B:LYS13 4.6 42.3 1.0
N C:PRO51 4.8 29.9 1.0
CG C:PRO51 4.8 32.8 1.0
CG B:MET9 4.9 39.3 1.0
CG B:LYS13 5.0 38.1 1.0

Chlorine binding site 8 out of 9 in 7h8p

Go back to Chlorine Binding Sites List in 7h8p
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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:29.0
occ:1.00
 O C:HOH384 3.2 23.9 0.5
O C:DMS201 3.4 59.3 1.0
N C:GLY112 3.4 29.5 1.0
N C:TYR114 3.6 30.0 1.0
CB C:TYR114 3.6 28.8 1.0
S C:DMS201 3.6 78.7 1.0
CA C:GLY112 3.9 31.4 1.0
N C:VAL113 3.9 33.6 1.0
N C:THR111 3.9 23.0 1.0
O C:HOH403 4.0 48.0 0.6
N C:SER110 4.0 21.8 1.0
CA C:SER110 4.1 20.9 1.0
C C:GLY112 4.1 30.3 1.0
C2 C:DMS201 4.1 74.9 1.0
CA C:TYR114 4.1 27.2 1.0
CG C:TYR114 4.1 29.4 1.0
C C:SER110 4.2 23.2 1.0
C2 C:DMS206 4.4 80.4 1.0
C C:THR111 4.5 29.6 1.0
O C:DMS206 4.5 77.9 1.0
CG2 C:VAL113 4.6 43.4 1.0
CD2 C:TYR114 4.6 30.8 1.0
C C:VAL113 4.6 36.8 1.0
CA C:VAL113 4.8 39.4 1.0
O C:GLY112 4.8 31.3 1.0
CA C:THR111 4.8 24.2 1.0
CD1 C:TYR114 4.8 32.0 1.0
S C:DMS206 4.8 84.4 1.0
C C:TYR114 4.9 25.2 1.0

Chlorine binding site 9 out of 9 in 7h8p

Go back to Chlorine Binding Sites List in 7h8p
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 Z56912586 (CHIKV_MACB-X1271)


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 Z56912586 (CHIKV_MACB-X1271) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:37.8
occ:1.00
 N D:ARG144 3.3 34.5 0.6
N D:ASP145 3.5 38.8 0.6
CB D:CYS143 3.7 36.3 1.0
CB D:ASP145 3.9 41.0 0.6
CE3 D:TRP148 3.9 40.1 1.0
CA D:CYS143 4.0 33.2 1.0
CB D:TRP148 4.1 38.4 1.0
CA D:ARG144 4.1 36.3 0.6
CD2 D:TRP148 4.1 43.2 1.0
CB D:ARG144 4.1 38.9 0.6
C D:CYS143 4.1 34.7 1.0
CG D:TRP148 4.2 43.5 1.0
C D:ARG144 4.3 37.2 0.6
CA D:ASP145 4.4 41.5 0.6
O D:HOH424 4.5 54.5 1.0
C2 D:ABV207 4.6 22.1 0.6
CZ3 D:TRP148 4.7 41.9 1.0
O D:HOH338 4.9 26.7 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 22:47:39 2024

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