Chlorine in PDB 7h7w: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023825 (CHIKV_MACB-X1076)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023825 (CHIKV_MACB-X1076)

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 Ncl-00023825 (CHIKV_MACB-X1076):
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 Ncl-00023825 (CHIKV_MACB-X1076), PDB code: 7h7w 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) 56.62 / 1.44
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.226, 87.226, 85.297, 90, 90, 120
R / Rfree (%) 18.5 / 22.1

Other elements in 7h7w:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Ncl-00023825 (CHIKV_MACB-X1076) also contains other interesting chemical elements:

Bromine (Br) 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 Ncl-00023825 (CHIKV_MACB-X1076) (pdb code 7h7w). 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 Ncl-00023825 (CHIKV_MACB-X1076), PDB code: 7h7w:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:23.8
occ:1.00
 O A:HOH375 3.2 21.1 1.0
N A:GLY112 3.5 21.8 0.6
O A:DMS206 3.5 53.9 1.0
N A:TYR114 3.6 24.3 1.0
S A:DMS206 3.6 61.0 1.0
CB A:TYR114 3.7 20.6 1.0
N A:VAL113 3.8 25.0 0.6
CA A:GLY112 3.8 22.3 0.6
O A:HOH386 3.8 28.2 0.6
CA A:SER110 3.9 19.4 1.0
N A:SER110 3.9 18.7 1.0
C A:GLY112 3.9 23.0 0.6
N A:THR111 4.0 21.1 0.6
C1 A:DMS206 4.0 58.5 1.0
C A:SER110 4.1 20.8 1.0
CG A:TYR114 4.2 20.8 1.0
CA A:TYR114 4.2 21.4 1.0
CG2 A:VAL113 4.2 27.2 0.6
C1 A:DMS202 4.3 49.3 0.6
S A:DMS202 4.5 50.1 0.6
C A:VAL113 4.6 26.2 0.6
C A:THR111 4.6 22.2 0.6
CD2 A:TYR114 4.6 19.8 1.0
O A:GLY112 4.6 22.4 0.6
CA A:VAL113 4.7 26.6 0.6
CD1 A:TYR114 4.8 22.5 1.0
O A:HOH349 4.9 29.1 1.0
C A:TYR114 4.9 20.5 1.0
CA A:THR111 4.9 20.9 0.6
O A:SER110 5.0 21.9 1.0

Chlorine binding site 2 out of 10 in 7h7w

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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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:26.7
occ:1.00
 N A:ARG144 3.2 24.3 1.0
O A:HOH405 3.4 25.1 0.6
C1 A:DMS203 3.4 48.8 0.6
N A:ASP145 3.4 24.2 1.0
CB A:CYS143 3.7 21.6 1.0
CB A:ASP145 3.8 32.7 1.0
O A:DMS203 3.8 45.0 0.6
CE3 A:TRP148 3.9 26.3 1.0
S A:DMS203 4.0 51.7 0.6
CA A:CYS143 4.0 20.7 1.0
CB A:TRP148 4.0 24.7 1.0
CA A:ARG144 4.1 25.3 1.0
C A:CYS143 4.1 19.9 1.0
CD2 A:TRP148 4.1 25.2 1.0
CG A:TRP148 4.1 25.7 1.0
C A:ARG144 4.2 28.5 1.0
CA A:ASP145 4.3 31.4 1.0
CB A:ARG144 4.3 29.6 1.0
CZ3 A:TRP148 4.7 25.4 1.0
O A:HOH318 4.8 26.2 1.0
SG A:CYS143 4.9 24.1 1.0
O A:ASP145 5.0 27.1 1.0

Chlorine binding site 3 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:39.9
occ:1.00
 C1 A:DMS211 3.4 75.5 1.0
N A:ASP10 3.4 20.6 0.5
CB A:ASP10 3.8 22.0 0.5
CB A:MET9 3.9 24.0 1.0
OH B:TYR38 3.9 51.7 1.0
CA A:MET9 4.0 21.6 1.0
NH2 A:ARG144 4.1 42.0 1.0
NZ A:LYS13 4.2 43.5 1.0
CD A:LYS13 4.2 39.1 1.0
CE A:LYS13 4.2 45.0 1.0
C A:MET9 4.2 21.0 1.0
CB B:PRO42 4.2 25.4 0.6
CA A:ASP10 4.3 20.8 0.5
O A:DMS211 4.4 71.7 1.0
CZ B:TYR38 4.5 46.6 1.0
S A:DMS211 4.7 76.6 1.0
CE2 B:TYR38 4.7 37.2 1.0
CZ A:ARG144 4.7 41.9 1.0

Chlorine binding site 4 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:38.5
occ:1.00
 N B:ARG144 3.0 43.8 1.0
N B:ASP145 3.4 45.3 1.0
O B:HOH397 3.4 30.2 0.6
CB B:CYS143 3.6 34.5 1.0
C1 B:DMS202 3.8 61.4 1.0
O B:DMS202 3.8 63.4 1.0
CA B:CYS143 3.8 31.8 1.0
C B:CYS143 3.9 36.7 1.0
CA B:ARG144 3.9 45.5 1.0
CB B:ASP145 4.0 48.0 1.0
CB B:ARG144 4.1 46.5 1.0
C B:ARG144 4.1 46.2 1.0
CE3 B:TRP148 4.2 36.0 1.0
S B:DMS202 4.3 65.0 1.0
CB B:TRP148 4.3 41.0 1.0
CA B:ASP145 4.3 50.2 1.0
CD2 B:TRP148 4.3 35.2 1.0
CG B:TRP148 4.4 41.4 1.0
CG B:ARG144 4.8 50.0 1.0
CZ3 B:TRP148 4.9 31.7 1.0

Chlorine binding site 5 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:21.3
occ:1.00
 O B:HOH353 3.2 22.5 1.0
N B:GLY112 3.3 23.7 1.0
N B:TYR114 3.5 22.5 1.0
CA B:GLY112 3.6 24.2 1.0
CB B:TYR114 3.7 19.4 1.0
O B:HOH339 3.7 35.0 0.6
N B:VAL113 3.7 24.4 1.0
C B:GLY112 3.8 22.8 1.0
N B:THR111 3.9 22.1 1.0
CA B:SER110 3.9 19.0 1.0
N B:SER110 4.0 19.6 1.0
O B:HOH416 4.1 38.0 0.6
C B:SER110 4.1 22.2 1.0
O B:HOH378 4.1 34.5 1.0
CG B:TYR114 4.1 18.6 1.0
CA B:TYR114 4.1 22.0 1.0
C1 B:DMS201 4.4 49.9 1.0
C B:THR111 4.4 25.4 1.0
C B:VAL113 4.5 26.1 1.0
O B:GLY112 4.5 23.3 1.0
CD2 B:TYR114 4.7 19.4 1.0
CA B:VAL113 4.7 25.6 1.0
CG2 B:VAL113 4.7 30.3 1.0
CD1 B:TYR114 4.7 18.2 1.0
CA B:THR111 4.8 21.5 1.0
O B:HOH364 4.8 27.2 0.6
O B:SER110 4.9 22.2 1.0
C B:TYR114 4.9 21.3 1.0

Chlorine binding site 6 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:41.3
occ:1.00
 N C:ARG144 3.3 35.5 0.6
N C:ASP145 3.4 38.0 0.6
C1 C:DMS207 3.5 54.5 0.6
CB C:CYS143 3.7 27.9 1.0
O C:DMS207 3.7 53.7 0.6
CE3 C:TRP148 4.0 31.6 1.0
CB C:TRP148 4.0 32.2 1.0
CB C:ASP145 4.0 41.4 0.6
CA C:ARG144 4.0 37.0 0.6
CA C:CYS143 4.0 29.3 1.0
CB C:ARG144 4.1 40.9 0.6
CD2 C:TRP148 4.1 34.0 1.0
C C:CYS143 4.2 31.8 1.0
CG C:TRP148 4.2 36.0 1.0
C C:ARG144 4.2 37.8 0.6
CA C:ASP145 4.3 39.7 0.6
S C:DMS207 4.3 56.4 0.6
O C:ASP145 4.6 38.9 0.6
O C:HOH409 4.7 49.3 0.6
CZ3 C:TRP148 4.8 32.6 1.0
O C:HOH340 4.9 31.4 1.0
SG C:CYS143 4.9 30.0 1.0
CG C:ARG144 5.0 45.2 0.6

Chlorine binding site 7 out of 10 in 7h7w

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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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:51.1
occ:0.60
 N C:VAL52 3.1 34.7 1.0
CG2 C:VAL52 3.4 37.2 1.0
CA C:PRO51 3.6 37.9 1.0
CB C:PRO25 3.7 42.7 1.0
CB C:VAL52 3.8 33.0 1.0
C C:PRO51 3.9 38.6 1.0
O B:HOH395 3.9 33.3 0.6
CD B:LYS13 3.9 50.7 0.6
CB C:PRO51 4.0 37.0 1.0
CG C:PRO25 4.0 41.1 1.0
CA C:VAL52 4.0 34.6 1.0
CE B:MET9 4.2 46.4 0.6
SD B:MET9 4.3 45.5 0.6
CB B:LYS13 4.5 49.5 0.6
CB B:MET9 4.7 38.2 0.6
CG B:LYS13 4.8 50.0 0.6
N C:PRO51 4.9 34.7 1.0

Chlorine binding site 8 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:34.8
occ:1.00
 O C:HOH366 3.2 28.9 1.0
CB C:TYR114 3.4 32.2 1.0
N C:GLY112 3.4 35.1 1.0
N C:TYR114 3.5 35.6 1.0
O C:DMS201 3.6 82.4 1.0
S C:DMS201 3.6 105.8 1.0
CA C:GLY112 3.9 39.4 1.0
N C:THR111 3.9 26.1 1.0
N C:VAL113 3.9 45.0 1.0
C2 C:DMS201 4.0 99.6 1.0
CG C:TYR114 4.0 31.9 1.0
N C:SER110 4.0 22.8 1.0
CA C:TYR114 4.0 32.1 1.0
O C:HOH390 4.1 33.9 0.5
CA C:SER110 4.1 22.7 1.0
C C:GLY112 4.1 39.1 1.0
C C:SER110 4.3 24.9 1.0
C2 C:DMS206 4.4 113.5 1.0
CD2 C:TYR114 4.5 32.4 1.0
C C:THR111 4.6 32.2 1.0
C C:VAL113 4.6 41.5 1.0
CD1 C:TYR114 4.6 35.5 1.0
CG2 C:VAL113 4.6 55.9 1.0
O C:GLY112 4.8 37.9 1.0
CA C:VAL113 4.8 49.7 1.0
C C:TYR114 4.8 29.7 1.0
CA C:THR111 4.9 26.4 1.0

Chlorine binding site 9 out of 10 in 7h7w

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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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:39.6
occ:1.00
 N D:ARG144 3.3 33.4 1.0
N D:ASP145 3.6 41.5 1.0
CB D:CYS143 3.6 33.4 1.0
CB D:TRP148 3.9 37.5 1.0
CB D:ASP145 3.9 48.1 1.0
CG D:TRP148 3.9 41.8 1.0
CD2 D:TRP148 4.0 43.5 1.0
CE3 D:TRP148 4.0 42.4 1.0
O D:HOH433 4.0 40.9 0.6
CA D:CYS143 4.0 30.9 1.0
C D:CYS143 4.2 31.4 1.0
CA D:ARG144 4.2 36.4 1.0
CB D:ARG144 4.3 43.9 1.0
CA D:ASP145 4.4 46.5 1.0
C D:ARG144 4.4 42.6 1.0
CD1 D:TRP148 4.7 46.0 1.0
CE2 D:TRP148 4.8 46.5 1.0
CZ3 D:TRP148 4.8 42.9 1.0
SG D:CYS143 4.9 33.3 1.0
O D:HOH308 5.0 32.6 1.0

Chlorine binding site 10 out of 10 in 7h7w

Go back to Chlorine Binding Sites List in 7h7w
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 Ncl-00023825 (CHIKV_MACB-X1076)


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 Ncl-00023825 (CHIKV_MACB-X1076) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:25.8
occ:1.00
 O D:HOH369 3.2 22.5 1.0
N D:GLY112 3.4 28.5 1.0
S D:DMS201 3.5 36.3 0.6
O D:DMS201 3.6 34.8 0.6
N D:TYR114 3.6 24.9 1.0
C2 D:DMS201 3.6 33.6 0.6
CA D:GLY112 3.7 29.6 1.0
CB D:TYR114 3.7 21.6 1.0
C2 D:DMS204 3.7 41.1 0.6
N D:SER110 3.8 20.3 1.0
N D:VAL113 3.8 28.0 0.6
CA D:SER110 3.9 23.3 1.0
N D:THR111 3.9 26.3 1.0
O D:HOH403 3.9 35.7 0.6
C D:GLY112 3.9 28.8 1.0
C D:SER110 4.1 25.9 1.0
CA D:TYR114 4.2 22.9 1.0
CG D:TYR114 4.2 19.6 1.0
C1 D:DMS204 4.3 41.7 0.6
C D:THR111 4.5 30.9 1.0
CG2 D:VAL113 4.6 31.7 0.6
CD2 D:TYR114 4.6 20.4 1.0
C D:VAL113 4.6 26.6 0.6
O D:GLY112 4.7 30.2 1.0
CA D:VAL113 4.8 28.6 0.6
CD1 D:TYR114 4.8 22.2 1.0
CA D:THR111 4.8 28.9 1.0
S D:DMS204 4.8 43.3 0.6
O D:SER110 4.9 25.2 1.0
C D:TYR114 4.9 24.7 1.0
C D:LEU109 4.9 20.4 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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