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Chlorine in PDB 7h99: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)

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 Z104475374 (CHIKV_MACB-X1406):
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 Z104475374 (CHIKV_MACB-X1406), PDB code: 7h99 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) 56.85 / 1.43
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.538, 87.538, 85.717, 90, 90, 120
R / Rfree (%) 18.1 / 21

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 Z104475374 (CHIKV_MACB-X1406) (pdb code 7h99). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 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 Z104475374 (CHIKV_MACB-X1406), PDB code: 7h99:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 1 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:34.6
occ:1.00
 O B:HOH441 2.2 42.3 0.6
N B:ARG144 3.2 34.7 1.0
N B:ASP145 3.5 35.7 1.0
O B:HOH356 3.5 49.3 0.6
CB B:CYS143 3.8 29.6 1.0
CB B:ASP145 3.9 40.8 1.0
CA B:CYS143 4.0 27.9 1.0
CE3 B:TRP148 4.0 29.4 1.0
C1 B:DMS202 4.0 57.7 0.6
C B:CYS143 4.1 29.8 1.0
CA B:ARG144 4.1 35.1 1.0
CB B:TRP148 4.2 32.0 1.0
C B:ARG144 4.2 37.9 1.0
O B:DMS202 4.3 57.0 0.6
CD2 B:TRP148 4.3 29.6 1.0
CA B:ASP145 4.3 38.9 1.0
CB B:ARG144 4.3 38.1 1.0
CG B:TRP148 4.4 34.0 1.0
O B:HOH325 4.7 25.7 0.6
S B:DMS202 4.7 59.2 0.6
CZ3 B:TRP148 4.7 28.2 1.0
C8 B:LG4205 4.9 43.6 0.6

Chlorine binding site 2 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 2 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:21.2
occ:1.00
 O B:HOH439 3.1 37.9 0.6
O B:HOH369 3.2 21.0 0.6
N B:GLY112 3.3 22.5 1.0
O B:HOH396 3.4 43.7 0.6
N B:TYR114 3.5 21.0 1.0
CA B:GLY112 3.7 23.7 1.0
CB B:TYR114 3.7 19.3 1.0
N B:VAL113 3.8 24.3 0.6
O B:HOH403 3.8 32.4 0.6
C B:GLY112 3.8 23.3 1.0
C1 B:DMS201 3.8 37.4 0.6
N B:THR111 3.8 20.7 1.0
CA B:SER110 3.9 19.1 1.0
N B:SER110 3.9 18.2 1.0
C B:SER110 4.0 22.2 1.0
CA B:TYR114 4.2 21.5 1.0
CG B:TYR114 4.2 19.0 1.0
CG2 B:VAL113 4.4 26.1 0.6
C B:THR111 4.4 23.4 1.0
C B:VAL113 4.5 23.7 0.6
O B:GLY112 4.6 22.9 1.0
CA B:VAL113 4.7 24.8 0.6
CD2 B:TYR114 4.7 19.2 1.0
S B:DMS201 4.8 36.8 0.6
CA B:THR111 4.8 20.3 1.0
CD1 B:TYR114 4.8 18.8 1.0
C B:TYR114 4.9 20.5 1.0
O B:SER110 4.9 21.6 1.0

Chlorine binding site 3 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 3 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:46.0
occ:1.00
 O C:HOH431 2.7 37.5 0.6
N C:ARG144 3.3 33.0 0.6
O C:DMS208 3.3 55.0 0.6
N C:ASP145 3.4 37.6 0.6
CB C:CYS143 3.7 27.6 1.0
CE3 C:TRP148 3.9 29.5 1.0
CB C:ASP145 4.0 40.5 0.6
CB C:TRP148 4.1 29.2 1.0
CA C:CYS143 4.1 26.5 1.0
CA C:ARG144 4.1 36.3 0.6
CD2 C:TRP148 4.1 30.4 1.0
C1 C:DMS208 4.1 55.1 0.6
C C:CYS143 4.2 29.4 1.0
CB C:ARG144 4.2 40.2 0.6
C C:ARG144 4.2 37.4 0.6
CG C:TRP148 4.2 32.4 1.0
S C:DMS208 4.3 57.0 0.6
CA C:ASP145 4.3 39.6 0.6
CZ3 C:TRP148 4.7 30.2 1.0
O C:ASP145 4.8 37.2 0.6
SG C:CYS143 4.9 27.7 1.0
O C:HOH375 4.9 23.1 0.6

Chlorine binding site 4 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 4 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:39.0
occ:0.58
 CB C:PRO51 3.5 31.7 1.0
O B:HOH422 3.5 51.4 0.6
CA C:PRO51 3.5 31.2 1.0
N C:VAL52 3.5 28.8 1.0
O C:HOH345 3.5 37.1 0.6
CB B:MET9 4.0 41.0 0.6
C C:PRO51 4.1 32.4 1.0
CD B:LYS13 4.2 39.2 0.6
SD B:MET9 4.3 45.4 0.6
CG2 C:VAL52 4.3 29.7 1.0
CB C:PRO25 4.5 33.5 1.0
CB C:VAL52 4.6 27.3 1.0
CG C:PRO51 4.6 35.4 1.0
CA C:VAL52 4.6 27.9 1.0
CE B:MET9 4.7 48.5 0.6
CG B:MET9 4.7 41.6 0.6
N C:PRO51 4.8 29.2 1.0
CE B:LYS13 5.0 40.0 0.6
CG C:PRO25 5.0 33.8 1.0

Chlorine binding site 5 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 5 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:28.6
occ:1.00
 O C:HOH372 3.4 22.7 0.6
N C:GLY112 3.4 31.4 1.0
S C:DMS201 3.5 61.9 0.6
CB C:TYR114 3.6 26.9 1.0
N C:TYR114 3.6 29.0 1.0
O C:DMS201 3.6 48.8 0.6
C2 C:DMS201 3.7 60.4 0.6
CA C:GLY112 3.9 33.6 1.0
N C:VAL113 3.9 35.0 0.6
N C:THR111 3.9 23.5 1.0
CG2 C:VAL113 4.0 39.1 0.6
O C:HOH407 4.0 34.9 0.6
C2 C:DMS206 4.0 153.2 0.6
N C:SER110 4.0 20.3 1.0
C C:GLY112 4.0 31.9 1.0
CA C:SER110 4.0 20.8 1.0
CG C:TYR114 4.1 27.2 1.0
CA C:TYR114 4.2 28.4 1.0
C C:SER110 4.2 21.9 1.0
S C:DMS206 4.4 154.6 0.6
C C:THR111 4.5 30.2 1.0
CD2 C:TYR114 4.6 27.9 1.0
C C:VAL113 4.6 33.5 0.6
CA C:VAL113 4.7 35.8 0.6
O C:GLY112 4.8 31.9 1.0
CA C:THR111 4.8 24.1 1.0
CD1 C:TYR114 4.8 29.6 1.0
O C:DMS206 4.8 153.3 0.6
C C:TYR114 4.9 25.2 1.0
CB C:VAL113 5.0 38.0 0.6

Chlorine binding site 6 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 6 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:43.9
occ:1.00
 N D:ARG144 3.3 36.3 0.6
CB D:CYS143 3.7 35.1 1.0
N D:ASP145 3.7 45.3 0.6
O D:HOH428 3.7 58.6 1.0
CE3 D:TRP148 4.0 39.4 1.0
CA D:CYS143 4.0 32.1 1.0
CB D:TRP148 4.1 35.9 1.0
CD2 D:TRP148 4.1 41.0 1.0
C D:CYS143 4.1 34.0 1.0
CG D:TRP148 4.2 40.0 1.0
CA D:ARG144 4.2 40.9 0.6
CB D:ASP145 4.2 49.9 0.6
C D:ARG144 4.4 42.0 0.6
CB D:ARG144 4.4 44.1 0.6
CA D:ASP145 4.6 47.7 0.6
CZ3 D:TRP148 4.7 41.6 1.0
O D:HOH309 4.9 30.2 0.6
CE2 D:TRP148 5.0 42.7 1.0
SG D:CYS143 5.0 34.7 1.0

Chlorine binding site 7 out of 7 in 7h99

Go back to Chlorine Binding Sites List in 7h99
Chlorine binding site 7 out of 7 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z104475374 (CHIKV_MACB-X1406)


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 Z104475374 (CHIKV_MACB-X1406) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:26.0
occ:1.00
 O D:HOH369 3.3 22.6 0.6
N D:GLY112 3.4 28.7 1.0
N D:TYR114 3.5 23.5 1.0
C2 D:DMS201 3.6 65.2 1.0
S D:DMS201 3.7 73.8 1.0
CB D:TYR114 3.7 20.6 1.0
CA D:GLY112 3.8 29.4 1.0
C2 D:DMS203 3.8 36.5 0.6
N D:THR111 3.8 24.9 1.0
N D:VAL113 3.8 25.6 1.0
N D:SER110 3.8 20.0 1.0
CA D:SER110 3.9 22.1 1.0
C1 D:DMS203 3.9 39.9 0.6
C D:GLY112 3.9 30.1 1.0
O D:HOH389 4.0 35.2 0.6
C D:SER110 4.0 25.6 1.0
O D:DMS201 4.1 75.2 1.0
CG D:TYR114 4.2 18.7 1.0
CA D:TYR114 4.2 21.2 1.0
C D:THR111 4.5 29.4 1.0
C D:VAL113 4.5 23.2 1.0
S D:DMS203 4.6 39.1 0.6
CD2 D:TYR114 4.7 19.2 1.0
O D:GLY112 4.7 28.3 1.0
CG2 D:VAL113 4.7 34.8 1.0
CA D:VAL113 4.8 28.8 1.0
CA D:THR111 4.8 27.2 1.0
CD1 D:TYR114 4.8 20.2 1.0
O D:SER110 4.9 23.9 1.0
C D:TYR114 4.9 22.6 1.0
C D:LEU109 5.0 19.7 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 22:56:59 2024

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