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Chlorine in PDB 7h89: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z3219959731 (CHIKV_MACB-X1135)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z3219959731 (CHIKV_MACB-X1135)

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 Z3219959731 (CHIKV_MACB-X1135):
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 Z3219959731 (CHIKV_MACB-X1135), PDB code: 7h89 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) 75.62 / 1.41
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.316, 87.316, 85.452, 90, 90, 120
R / Rfree (%) 18.3 / 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 Z3219959731 (CHIKV_MACB-X1135) (pdb code 7h89). 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 Z3219959731 (CHIKV_MACB-X1135), PDB code: 7h89:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:18.7
occ:1.00
 N A:GLY112 3.3 18.9 1.0
O A:HOH382 3.4 16.8 0.6
N A:TYR114 3.5 21.3 1.0
C3 A:W3G208 3.6 21.6 0.6
N A:VAL113 3.7 21.8 0.6
CB A:TYR114 3.7 18.3 1.0
N A:THR111 3.7 17.8 1.0
CA A:GLY112 3.7 19.2 1.0
CA A:SER110 3.8 15.8 1.0
N A:SER110 3.8 14.9 1.0
C A:GLY112 3.8 20.4 1.0
CG2 A:VAL113 4.0 23.0 0.6
C2 A:DMS204 4.0 45.4 0.6
C A:SER110 4.0 17.6 1.0
CA A:TYR114 4.1 19.1 1.0
CG A:TYR114 4.3 19.0 1.0
N A:W3G208 4.3 20.9 0.6
C A:THR111 4.4 18.9 1.0
C2 A:W3G208 4.4 21.1 0.6
O A:HOH429 4.4 23.4 0.6
C A:VAL113 4.4 22.0 0.6
O A:DMS204 4.5 40.5 0.6
CA A:VAL113 4.5 22.5 0.6
O A:GLY112 4.5 20.5 1.0
CA A:THR111 4.7 16.6 1.0
O A:HOH450 4.7 24.2 0.6
S A:DMS204 4.8 47.5 0.6
CD2 A:TYR114 4.8 18.8 1.0
C A:TYR114 4.8 17.9 1.0
CB A:VAL113 4.8 22.7 0.6
CD1 A:TYR114 4.9 19.8 1.0
O A:SER110 4.9 19.1 1.0
C A:LEU109 4.9 15.4 1.0
N A:SER115 5.0 19.2 1.0

Chlorine binding site 2 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl206

b:49.5
occ:1.00
 O B:HOH422 2.8 36.7 0.6
N A:ASP10 3.2 19.1 1.0
CB A:MET9 3.4 23.8 1.0
CA A:MET9 3.6 19.3 1.0
OH B:TYR38 3.7 38.4 1.0
CB A:ASP10 3.8 21.3 1.0
C A:MET9 3.9 18.7 1.0
CA A:ASP10 4.1 18.7 1.0
O A:HOH413 4.2 36.3 0.6
CB B:PRO42 4.2 22.2 1.0
CZ B:TYR38 4.5 31.2 1.0
O A:HOH315 4.6 36.7 0.6
CG A:MET9 4.7 23.4 1.0
CE A:MET9 5.0 26.7 1.0
CG B:PRO42 5.0 23.8 1.0

Chlorine binding site 3 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:29.0
occ:0.64
 O B:HOH321 2.8 23.9 0.6
NZ B:LYS40 3.2 20.9 0.6
N C:THR77 3.2 17.3 1.0
N B:W3G206 3.5 30.9 0.6
CA C:TYR76 3.6 19.9 1.0
N1 B:W3G206 3.6 33.0 0.6
CE B:LYS40 3.7 20.9 0.6
CB C:GLU80 3.7 17.1 1.0
CD2 C:TYR76 3.8 23.1 1.0
OG1 C:THR77 3.9 16.3 1.0
C C:TYR76 3.9 19.6 1.0
CG2 C:THR77 3.9 18.5 1.0
CG C:GLU80 4.0 19.4 1.0
CD B:LYS40 4.0 20.5 0.6
CG C:TYR76 4.2 18.7 1.0
CB C:TYR76 4.2 19.7 1.0
CB C:THR77 4.2 17.4 1.0
O C:ASN75 4.3 19.9 0.6
CA C:THR77 4.3 17.5 1.0
O A:HOH440 4.3 28.6 0.6
C3 B:W3G206 4.4 31.6 0.6
O A:HOH326 4.5 27.6 0.6
O B:LYS40 4.5 22.0 0.6
CE2 C:TYR76 4.5 24.9 1.0
C B:W3G206 4.5 33.2 0.6
O C:HOH424 4.6 41.7 0.6
N C:TYR76 4.7 20.2 1.0
C C:ASN75 4.9 21.1 0.6

Chlorine binding site 4 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:20.1
occ:1.00
 O B:HOH366 3.2 20.3 0.6
N B:GLY112 3.2 20.7 1.0
N B:TYR114 3.4 21.4 1.0
C3 B:W3G204 3.4 27.3 0.6
CB B:TYR114 3.6 17.4 1.0
CA B:GLY112 3.6 22.4 1.0
N B:VAL113 3.7 22.1 0.6
CA B:SER110 3.7 16.2 1.0
N B:THR111 3.7 18.7 1.0
C B:GLY112 3.8 21.7 1.0
N B:SER110 3.8 16.5 1.0
C B:SER110 4.0 18.9 1.0
CA B:TYR114 4.1 20.4 1.0
CG2 B:VAL113 4.1 25.0 0.6
N B:W3G204 4.1 28.3 0.6
CG B:TYR114 4.2 16.9 1.0
C2 B:W3G204 4.2 25.8 0.6
O B:HOH374 4.3 27.7 0.6
C B:THR111 4.4 22.9 1.0
C B:VAL113 4.4 23.0 0.6
CA B:VAL113 4.5 23.7 0.6
O B:GLY112 4.5 21.2 1.0
O B:HOH399 4.6 24.2 0.6
O B:HOH392 4.6 38.1 0.6
CA B:THR111 4.7 18.9 1.0
C B:TYR114 4.7 18.5 1.0
CD2 B:TYR114 4.8 17.6 1.0
O B:SER110 4.8 20.4 1.0
CD1 B:TYR114 4.8 17.3 1.0
N B:SER115 4.9 18.4 1.0
C B:LEU109 4.9 17.3 1.0
CB B:VAL113 5.0 24.6 0.6

Chlorine binding site 5 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:26.6
occ:1.00
 O C:HOH367 3.1 19.7 0.6
N C:GLY112 3.3 27.5 1.0
N C:TYR114 3.5 29.6 1.0
C3 C:W3G207 3.5 38.3 0.6
CB C:TYR114 3.5 25.5 1.0
CA C:GLY112 3.7 29.2 1.0
N C:VAL113 3.8 32.0 0.6
C1 C:DMS201 3.8 71.8 0.6
N C:THR111 3.8 22.3 1.0
O C:DMS201 3.9 68.8 0.6
C C:GLY112 3.9 31.2 1.0
N C:SER110 3.9 19.7 1.0
CA C:SER110 4.0 18.9 1.0
CG2 C:VAL113 4.0 34.7 0.6
CA C:TYR114 4.1 27.5 1.0
O C:HOH405 4.1 37.9 0.6
C C:SER110 4.1 21.9 1.0
CG C:TYR114 4.2 25.1 1.0
C2 C:W3G207 4.2 37.6 0.6
N C:W3G207 4.3 39.0 0.6
S C:DMS201 4.4 74.8 0.6
C C:THR111 4.4 26.0 1.0
C C:VAL113 4.5 31.5 0.6
CA C:VAL113 4.6 33.4 0.6
O C:GLY112 4.7 32.0 1.0
CD2 C:TYR114 4.7 26.0 1.0
CA C:THR111 4.7 23.1 1.0
CD1 C:TYR114 4.8 29.6 1.0
C C:TYR114 4.8 26.3 1.0
CB C:VAL113 4.9 33.7 0.6

Chlorine binding site 6 out of 6 in 7h89

Go back to Chlorine Binding Sites List in 7h89
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 Z3219959731 (CHIKV_MACB-X1135)


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 Z3219959731 (CHIKV_MACB-X1135) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:21.3
occ:1.00
 O D:HOH377 3.2 22.7 0.6
N D:GLY112 3.3 23.4 1.0
N D:TYR114 3.4 22.4 1.0
C3 D:W3G207 3.5 27.5 0.6
CB D:TYR114 3.6 20.6 1.0
CA D:GLY112 3.7 26.3 1.0
N D:VAL113 3.7 25.4 1.0
N D:THR111 3.7 21.3 1.0
CA D:SER110 3.7 19.6 1.0
C D:GLY112 3.8 26.3 1.0
N D:SER110 3.8 18.4 1.0
C D:SER110 3.9 23.2 1.0
CA D:TYR114 4.1 20.6 1.0
N D:W3G207 4.2 27.0 0.6
CG D:TYR114 4.2 18.0 1.0
C2 D:W3G207 4.3 25.2 0.6
O D:HOH369 4.3 30.1 0.6
C D:THR111 4.4 24.7 1.0
C D:VAL113 4.5 23.7 1.0
O D:GLY112 4.5 27.2 1.0
CG2 D:VAL113 4.5 34.0 1.0
O D:HOH421 4.5 28.2 0.6
CA D:VAL113 4.6 27.7 1.0
CA D:THR111 4.6 23.0 1.0
CD2 D:TYR114 4.8 17.2 1.0
O D:HOH328 4.8 39.6 0.6
C D:TYR114 4.8 21.9 1.0
CD1 D:TYR114 4.8 19.8 1.0
O D:SER110 4.9 21.2 1.0
C D:LEU109 4.9 19.4 1.0
N D:SER115 5.0 21.5 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: Sun Jul 13 02:30:50 2025

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