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Chlorine in PDB 7h9a: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)

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 Z56899125 (CHIKV_MACB-X1410):
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 Z56899125 (CHIKV_MACB-X1410), PDB code: 7h9a 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) 56.99 / 1.63
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.974, 87.974, 85.653, 90, 90, 120
R / Rfree (%) 19.3 / 23.8

Other elements in 7h9a:

The structure of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410) also contains other interesting chemical elements:

Fluorine (F) 4 atoms

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 Z56899125 (CHIKV_MACB-X1410) (pdb code 7h9a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 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 Z56899125 (CHIKV_MACB-X1410), PDB code: 7h9a:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 1 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:29.8
occ:1.00
 O A:HOH365 3.2 24.0 0.6
N A:GLY112 3.4 32.0 1.0
N A:TYR114 3.6 32.6 1.0
O A:HOH431 3.7 41.6 0.6
N A:VAL113 3.8 33.8 1.0
CA A:GLY112 3.8 30.0 1.0
CB A:TYR114 3.8 27.6 1.0
O A:HOH333 3.8 39.5 0.6
N A:THR111 3.9 27.7 1.0
N A:SER110 3.9 26.0 1.0
CA A:SER110 3.9 25.7 1.0
C A:GLY112 3.9 30.5 1.0
O A:HOH372 4.1 31.0 0.6
C A:SER110 4.2 28.5 1.0
CA A:TYR114 4.2 28.6 1.0
CG A:TYR114 4.2 27.4 1.0
C1 A:DMS202 4.4 52.0 1.0
C A:THR111 4.5 31.9 1.0
C A:VAL113 4.6 38.2 1.0
CG2 A:VAL113 4.7 44.4 1.0
O A:GLY112 4.7 27.9 1.0
CD2 A:TYR114 4.7 25.7 1.0
CA A:VAL113 4.7 37.7 1.0
CD1 A:TYR114 4.8 30.6 1.0
CA A:THR111 4.8 30.0 1.0
O A:HOH368 4.9 24.8 0.6
C A:TYR114 5.0 26.3 1.0
C A:LEU109 5.0 23.4 1.0

Chlorine binding site 2 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 2 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:57.4
occ:1.00
 N A:ASP10 3.2 30.9 0.6
CB A:MET9 3.6 33.6 1.0
CB A:ASP10 3.7 33.4 0.6
NZ A:LYS13 3.7 59.8 1.0
CA A:MET9 3.7 30.8 1.0
CE A:LYS13 3.9 63.6 1.0
OH B:TYR38 4.0 60.3 1.0
C A:MET9 4.0 30.6 1.0
CB B:PRO42 4.1 25.2 0.5
CA A:ASP10 4.1 31.2 0.6
O A:HOH417 4.3 43.3 0.6
CD A:LYS13 4.3 57.3 1.0
NH1 A:ARG144 4.4 55.8 0.3
CZ B:TYR38 4.6 48.6 1.0
CE A:MET9 4.8 43.1 1.0
CZ A:ARG144 4.8 55.2 0.3
CG A:MET9 4.9 34.5 1.0
CG B:PRO42 4.9 25.8 0.5
NE A:ARG144 5.0 56.5 0.3

Chlorine binding site 3 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 3 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:25.8
occ:1.00
 O B:HOH321 3.2 26.7 0.5
N B:GLY112 3.3 29.2 1.0
O B:HOH395 3.4 32.4 0.5
O B:HOH329 3.5 29.3 0.5
N B:TYR114 3.5 29.6 1.0
CB B:TYR114 3.7 25.0 1.0
C1 B:DMS201 3.7 56.8 1.0
CA B:GLY112 3.7 32.0 1.0
N B:THR111 3.8 27.1 1.0
CA B:SER110 3.8 24.1 1.0
N B:SER110 3.8 24.9 1.0
N B:VAL113 3.8 31.0 1.0
C B:GLY112 3.9 29.8 1.0
C B:SER110 4.0 27.6 1.0
CA B:TYR114 4.1 28.6 1.0
CG B:TYR114 4.2 24.1 1.0
O B:HOH374 4.3 29.7 0.5
C B:THR111 4.4 32.8 1.0
C B:VAL113 4.5 33.9 1.0
O B:GLY112 4.6 30.2 1.0
CD2 B:TYR114 4.6 22.8 1.0
CG2 B:VAL113 4.7 38.0 1.0
CA B:THR111 4.7 30.9 1.0
CA B:VAL113 4.8 33.6 1.0
CD1 B:TYR114 4.8 24.0 1.0
C B:TYR114 4.8 27.7 1.0
O B:SER110 4.9 29.3 1.0
C B:LEU109 4.9 24.7 1.0
O B:HOH305 5.0 31.9 0.5

Chlorine binding site 4 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 4 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:75.4
occ:1.00
 N C:VAL52 3.4 48.6 1.0
CA C:PRO51 3.6 53.5 1.0
CD B:LYS13 3.6 70.0 0.5
CG2 C:VAL52 3.8 56.7 1.0
CB C:PRO51 3.9 55.8 1.0
C C:PRO51 4.0 52.8 1.0
CB C:PRO25 4.0 60.2 1.0
CE B:MET9 4.2 54.2 1.0
CB C:VAL52 4.3 51.3 1.0
CB B:LYS13 4.3 66.7 0.5
CG B:LYS13 4.4 67.7 0.5
CA C:VAL52 4.4 47.8 1.0
CG C:PRO25 4.5 55.9 1.0
SD B:MET9 4.7 68.5 1.0
CE B:LYS13 4.8 69.0 0.5
N C:PRO51 4.9 47.3 1.0
CB B:MET9 4.9 68.7 1.0

Chlorine binding site 5 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 5 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:50.2
occ:1.00
 O C:HOH371 2.9 33.1 0.5
O C:DMS201 3.4 93.2 1.0
N C:GLY112 3.4 43.3 1.0
CB C:TYR114 3.5 40.7 1.0
S C:DMS201 3.6 120.5 1.0
N C:TYR114 3.8 49.0 1.0
N C:SER110 3.9 30.0 1.0
N C:THR111 3.9 33.1 1.0
C2 C:DMS201 3.9 113.4 1.0
CA C:GLY112 4.0 53.3 1.0
CA C:SER110 4.0 29.9 1.0
CG C:TYR114 4.1 46.9 1.0
C C:SER110 4.2 32.9 1.0
N C:VAL113 4.3 59.5 1.0
CA C:TYR114 4.3 43.6 1.0
C C:GLY112 4.3 49.5 1.0
CG2 C:VAL113 4.4 69.7 1.0
CD2 C:TYR114 4.5 42.9 1.0
C C:THR111 4.5 43.2 1.0
CD1 C:TYR114 4.7 48.6 1.0
CA C:THR111 4.8 36.9 1.0
CB C:ALA22 4.9 37.0 1.0
C C:VAL113 4.9 57.7 1.0
C C:LEU109 4.9 30.9 1.0

Chlorine binding site 6 out of 6 in 7h9a

Go back to Chlorine Binding Sites List in 7h9a
Chlorine binding site 6 out of 6 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z56899125 (CHIKV_MACB-X1410)


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 Z56899125 (CHIKV_MACB-X1410) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:34.9
occ:1.00
 O D:HOH344 3.2 20.4 0.5
N D:GLY112 3.3 40.3 1.0
N D:TYR114 3.6 30.1 1.0
CB D:TYR114 3.7 28.3 1.0
CA D:GLY112 3.7 42.9 1.0
N D:SER110 3.7 25.0 1.0
CA D:SER110 3.8 30.2 1.0
N D:THR111 3.8 36.3 1.0
C2 D:DMS203 3.8 62.1 1.0
O D:HOH358 3.8 34.1 0.5
N D:VAL113 3.8 37.7 1.0
C D:GLY112 3.9 37.6 1.0
C D:SER110 4.0 34.5 1.0
O D:HOH345 4.1 28.6 0.5
CG D:TYR114 4.2 28.4 1.0
CA D:TYR114 4.2 29.6 1.0
C D:THR111 4.5 41.9 1.0
CD2 D:TYR114 4.6 29.2 1.0
C D:VAL113 4.7 30.6 1.0
O D:GLY112 4.7 40.2 1.0
CA D:THR111 4.8 38.4 1.0
CA D:VAL113 4.8 34.7 1.0
C D:LEU109 4.8 29.5 1.0
CG2 D:VAL113 4.8 42.0 1.0
CD1 D:TYR114 4.9 29.5 1.0
O D:SER110 4.9 32.4 1.0
C D:TYR114 5.0 34.4 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: Sun Jul 13 02:46:36 2025

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