Chlorine in PDB 7h7i: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)

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 Z606937774 (CHIKV_MACB-X0824):
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 Z606937774 (CHIKV_MACB-X0824), PDB code: 7h7i 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) 56.78 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.379, 87.379, 85.66, 90, 90, 120
R / Rfree (%) 18.5 / 21.8

Other elements in 7h7i:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824) also contains other interesting chemical elements:

Fluorine (F) 1 atom

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 Z606937774 (CHIKV_MACB-X0824) (pdb code 7h7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 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 Z606937774 (CHIKV_MACB-X0824), PDB code: 7h7i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 1 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:25.3
occ:1.00
 O A:HOH397 3.2 21.3 1.0
N A:GLY112 3.5 22.8 0.5
N A:TYR114 3.5 25.2 1.0
O A:HOH431 3.6 28.3 0.5
CB A:TYR114 3.7 22.6 1.0
O A:HOH337 3.8 36.5 0.5
N A:VAL113 3.8 26.7 0.5
O A:HOH451 3.8 57.9 0.5
N A:THR111 3.9 21.4 0.5
CA A:GLY112 3.9 24.3 0.5
N A:SER110 3.9 19.5 0.5
CA A:SER110 3.9 19.8 0.5
C A:GLY112 4.0 24.8 0.5
CG2 A:VAL113 4.0 30.1 0.5
CA A:TYR114 4.2 23.2 1.0
CG A:TYR114 4.2 20.7 1.0
C A:SER110 4.2 20.5 0.5
C A:VAL113 4.5 27.1 0.5
C A:THR111 4.6 23.2 0.5
C1 A:DMS202 4.6 47.2 1.0
CA A:VAL113 4.6 27.5 0.5
CD2 A:TYR114 4.7 20.1 1.0
O A:HOH484 4.7 41.7 0.5
O A:GLY112 4.8 24.5 0.5
CD1 A:TYR114 4.8 23.0 1.0
O A:HOH374 4.8 32.2 0.5
CA A:THR111 4.8 22.5 0.5
C A:TYR114 4.9 21.6 1.0
CB A:VAL113 5.0 30.0 0.5
C A:LEU109 5.0 18.8 1.0

Chlorine binding site 2 out of 10 in 7h7i

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Chlorine binding site 2 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:36.8
occ:1.00
 N A:ASP10 3.4 20.9 1.0
C1 A:DMS209 3.5 55.6 1.0
NZ A:LYS13 3.7 34.1 1.0
CB B:PRO42 3.7 35.3 0.5
CB A:ASP10 3.8 23.5 1.0
CE A:LYS13 3.8 36.5 1.0
CB A:MET9 3.9 24.0 1.0
CA A:MET9 4.0 22.0 1.0
CG B:PRO42 4.0 34.6 0.5
OH B:TYR38 4.0 41.0 1.0
CD A:LYS13 4.1 34.3 1.0
C A:MET9 4.2 20.8 1.0
CA A:ASP10 4.3 21.3 1.0
O A:DMS209 4.3 54.8 1.0
CZ B:TYR38 4.5 41.5 1.0
CE2 B:TYR38 4.5 34.9 1.0
O A:HOH302 4.6 38.7 0.5
S A:DMS209 4.6 59.6 1.0

Chlorine binding site 3 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 3 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl211

b:44.9
occ:0.51
 O A:HOH424 2.6 22.6 0.5
O A:HOH325 2.9 27.2 1.0
O A:HOH370 3.1 32.0 0.5
O A:HOH453 3.3 32.4 0.5
CA A:CYS143 3.6 24.2 0.5
N A:ARG144 3.7 28.8 0.5
CB A:CYS143 3.7 24.4 0.5
C11 A:U0V208 4.0 45.6 0.5
C12 A:U0V208 4.1 48.6 0.5
C A:CYS143 4.2 26.2 0.5
CE3 A:TRP148 4.2 23.4 0.5
CB A:ARG144 4.4 33.8 0.5
CZ3 A:TRP148 4.4 23.2 0.5
OG1 A:THR111 4.5 23.2 0.5
O A:TYR142 4.6 20.4 0.5
C14 A:U0V208 4.7 51.6 0.5
CA A:ARG144 4.7 31.9 0.5
C13 A:U0V208 4.9 50.0 0.5
N A:CYS143 4.9 22.8 0.5
O A:HOH375 4.9 36.3 0.5

Chlorine binding site 4 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 4 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:33.9
occ:1.00
 N B:ARG144 3.1 36.2 1.0
N B:ASP145 3.5 37.3 1.0
O B:HOH368 3.6 29.5 0.5
CB B:CYS143 3.8 32.5 1.0
O B:DMS203 3.8 60.5 1.0
CB B:ASP145 3.9 39.7 1.0
CE3 B:TRP148 4.0 29.5 1.0
CA B:CYS143 4.0 28.2 1.0
C B:CYS143 4.0 31.5 1.0
CA B:ARG144 4.0 37.9 1.0
C1 B:DMS203 4.1 62.2 1.0
CD2 B:TRP148 4.2 31.4 1.0
C B:ARG144 4.2 38.5 1.0
CB B:ARG144 4.2 38.9 1.0
CB B:TRP148 4.3 33.5 1.0
CA B:ASP145 4.3 39.5 1.0
CG B:TRP148 4.4 34.7 1.0
S B:DMS203 4.4 67.5 1.0
CZ3 B:TRP148 4.7 27.7 1.0
CG B:ARG144 4.9 41.5 1.0
SG B:CYS143 5.0 33.8 1.0

Chlorine binding site 5 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 5 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:21.3
occ:1.00
 O B:HOH348 3.2 22.0 1.0
N B:GLY112 3.3 23.2 1.0
N B:TYR114 3.5 21.0 1.0
CB B:TYR114 3.7 19.6 1.0
CA B:GLY112 3.7 24.4 1.0
O B:DMS201 3.7 55.4 1.0
N B:VAL113 3.7 24.0 1.0
N B:THR111 3.8 22.2 1.0
C B:GLY112 3.9 24.1 1.0
CA B:SER110 3.9 19.8 1.0
S B:DMS201 3.9 49.2 1.0
N B:SER110 4.0 19.2 1.0
C1 B:DMS202 4.0 52.3 1.0
C B:SER110 4.0 23.7 1.0
O B:HOH386 4.1 37.0 1.0
CA B:TYR114 4.1 21.0 1.0
CG B:TYR114 4.2 19.3 1.0
C B:THR111 4.4 24.8 1.0
C B:VAL113 4.5 24.8 1.0
O B:GLY112 4.6 23.3 1.0
CG2 B:VAL113 4.6 28.6 1.0
CD2 B:TYR114 4.6 18.5 1.0
CA B:VAL113 4.7 25.6 1.0
CA B:THR111 4.8 22.1 1.0
CD1 B:TYR114 4.8 19.6 1.0
O B:HOH372 4.8 35.0 0.7
C B:TYR114 4.9 19.8 1.0
O B:SER110 4.9 22.7 1.0
S B:DMS202 5.0 50.8 1.0

Chlorine binding site 6 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 6 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:44.4
occ:1.00
 N C:ARG144 3.3 32.4 1.0
N C:ASP145 3.5 36.3 1.0
CB C:CYS143 3.6 26.7 1.0
CB C:ASP145 3.8 35.8 1.0
CE3 C:TRP148 3.9 31.1 1.0
CA C:CYS143 4.0 26.3 1.0
CB C:TRP148 4.0 30.6 1.0
CD2 C:TRP148 4.1 32.2 1.0
CA C:ARG144 4.1 34.4 1.0
C C:CYS143 4.2 29.9 1.0
CG C:TRP148 4.2 34.0 1.0
CB C:ARG144 4.2 42.0 1.0
C C:ARG144 4.3 37.2 1.0
CA C:ASP145 4.3 37.0 1.0
CZ3 C:TRP148 4.7 31.4 1.0
SG C:CYS143 4.8 27.8 1.0
O C:ASP145 4.9 30.9 1.0
O C:HOH329 4.9 27.8 1.0
CG C:ARG144 5.0 51.9 1.0

Chlorine binding site 7 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 7 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:47.3
occ:1.00
 O B:HOH412 3.0 41.5 0.5
N C:VAL52 3.5 31.2 1.0
CA C:PRO51 3.5 33.5 1.0
CB C:PRO51 3.7 32.7 1.0
CD B:LYS13 3.8 46.1 1.0
C C:PRO51 4.1 32.7 1.0
CG2 C:VAL52 4.1 30.4 1.0
CB B:MET9 4.1 42.7 1.0
CB C:PRO25 4.2 35.4 1.0
CE B:MET9 4.3 44.3 1.0
SD B:MET9 4.4 48.8 1.0
CB C:VAL52 4.4 28.8 1.0
CE B:LYS13 4.4 47.9 1.0
CA C:VAL52 4.5 29.5 1.0
CG C:PRO25 4.6 37.2 1.0
N C:PRO51 4.8 29.9 1.0
CG C:PRO51 4.8 35.0 1.0
O C:HOH317 4.8 44.7 0.5
CG B:MET9 4.9 44.4 1.0
O C:HOH339 4.9 34.1 0.5
CG B:LYS13 5.0 44.8 1.0

Chlorine binding site 8 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 8 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:29.5
occ:1.00
 O C:HOH375 3.2 25.1 1.0
N C:GLY112 3.4 30.4 1.0
O C:DMS201 3.5 69.1 1.0
N C:TYR114 3.5 29.1 1.0
CB C:TYR114 3.6 27.2 1.0
N C:VAL113 3.8 34.9 1.0
S C:DMS201 3.8 85.4 1.0
CA C:GLY112 3.9 32.8 1.0
N C:THR111 3.9 24.1 1.0
O C:HOH399 3.9 43.5 0.5
C2 C:DMS201 4.0 81.8 1.0
C C:GLY112 4.0 31.8 1.0
N C:SER110 4.0 22.0 1.0
CA C:SER110 4.1 21.4 1.0
CA C:TYR114 4.2 28.0 1.0
CG C:TYR114 4.2 29.3 1.0
C2 C:DMS206 4.2 89.4 1.0
C C:SER110 4.2 23.8 1.0
CG2 C:VAL113 4.4 46.0 1.0
C C:THR111 4.5 30.0 1.0
C C:VAL113 4.5 36.1 1.0
CD2 C:TYR114 4.7 31.1 1.0
CA C:VAL113 4.7 39.1 1.0
S C:DMS206 4.8 90.7 1.0
O C:GLY112 4.8 30.9 1.0
CA C:THR111 4.8 24.8 1.0
CD1 C:TYR114 4.8 30.0 1.0
O C:DMS206 4.8 82.7 1.0
C C:TYR114 4.9 26.9 1.0

Chlorine binding site 9 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 9 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


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 Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:44.9
occ:1.00
 N D:ARG144 3.2 34.0 1.0
CB D:CYS143 3.7 32.6 1.0
N D:ASP145 3.7 43.7 1.0
CE3 D:TRP148 3.9 37.6 1.0
O D:HOH417 3.9 42.0 0.5
CB D:ASP145 3.9 50.4 1.0
CA D:CYS143 4.0 32.3 1.0
CB D:TRP148 4.1 37.0 1.0
CD2 D:TRP148 4.1 39.1 1.0
C D:CYS143 4.1 33.4 1.0
CA D:ARG144 4.1 39.8 1.0
CG D:TRP148 4.2 39.1 1.0
C D:ARG144 4.3 45.5 1.0
CB D:ARG144 4.5 44.0 1.0
CA D:ASP145 4.5 47.6 1.0
CZ3 D:TRP148 4.6 40.1 1.0
SG D:CYS143 4.9 33.5 1.0
O D:HOH315 5.0 30.8 1.0

Chlorine binding site 10 out of 10 in 7h7i

Go back to Chlorine Binding Sites List in 7h7i
Chlorine binding site 10 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z606937774 (CHIKV_MACB-X0824) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:26.9
occ:1.00
 O D:HOH361 3.3 21.8 1.0
N D:GLY112 3.3 28.4 1.0
C2 D:DMS201 3.4 70.6 1.0
N D:TYR114 3.5 23.9 1.0
O D:HOH358 3.5 31.0 0.5
CB D:TYR114 3.7 22.6 1.0
C2 D:DMS204 3.7 39.9 0.5
N D:THR111 3.7 26.3 1.0
CA D:GLY112 3.8 29.4 1.0
S D:DMS201 3.8 77.4 1.0
N D:VAL113 3.8 28.2 1.0
N D:SER110 3.8 20.9 1.0
CA D:SER110 3.9 23.1 1.0
C D:GLY112 4.0 30.0 1.0
C D:SER110 4.0 25.4 1.0
O D:DMS201 4.1 81.9 1.0
CA D:TYR114 4.1 22.0 1.0
CG D:TYR114 4.2 20.2 1.0
C D:THR111 4.4 30.1 1.0
C D:VAL113 4.5 26.0 1.0
C1 D:DMS204 4.5 41.1 0.5
CG2 D:VAL113 4.7 38.6 1.0
CA D:THR111 4.7 28.4 1.0
O D:GLY112 4.7 29.9 1.0
CD2 D:TYR114 4.7 20.8 1.0
CA D:VAL113 4.7 31.7 1.0
S D:DMS204 4.8 41.1 0.5
CD1 D:TYR114 4.8 21.4 1.0
C D:TYR114 4.9 22.8 1.0
C D:LEU109 4.9 21.9 1.0
O D:SER110 5.0 24.7 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 22:27:10 2024

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