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Chlorine in PDB 7h9i: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z68590124 (CHIKV_MACB-X1445)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z68590124 (CHIKV_MACB-X1445)

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 Z68590124 (CHIKV_MACB-X1445):
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 Z68590124 (CHIKV_MACB-X1445), PDB code: 7h9i 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) 56.90 / 1.49
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.565, 87.565, 85.854, 90, 90, 120
R / Rfree (%) 18.2 / 21.6

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 Z68590124 (CHIKV_MACB-X1445) (pdb code 7h9i). 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 Z68590124 (CHIKV_MACB-X1445), PDB code: 7h9i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:23.1
occ:1.00
 O A:HOH488 3.0 29.6 0.7
N A:GLY112 3.3 24.4 1.0
O A:HOH358 3.4 16.3 0.7
N A:TYR114 3.5 25.3 1.0
CB A:TYR114 3.6 21.4 1.0
CA A:GLY112 3.7 23.9 1.0
N A:VAL113 3.7 26.6 0.7
C2 A:DMS202 3.8 39.3 0.7
C A:GLY112 3.8 23.4 1.0
N A:THR111 3.9 20.2 1.0
CA A:SER110 3.9 17.9 1.0
N A:SER110 3.9 17.6 1.0
O A:HOH379 4.0 27.5 0.7
C A:SER110 4.1 21.3 1.0
CG A:TYR114 4.1 21.0 1.0
CA A:TYR114 4.1 24.1 1.0
CG2 A:VAL113 4.3 30.2 0.7
O A:HOH347 4.4 26.6 0.7
C A:THR111 4.5 24.8 1.0
C A:VAL113 4.6 28.1 0.7
O A:GLY112 4.6 23.8 1.0
CD2 A:TYR114 4.6 19.3 1.0
CA A:VAL113 4.6 27.5 0.7
CD1 A:TYR114 4.7 21.5 1.0
CA A:THR111 4.8 21.8 1.0
C1 A:DMS202 4.8 37.0 0.7
C A:TYR114 4.9 22.2 1.0
O A:HOH381 4.9 33.5 0.7
O A:SER110 5.0 21.9 1.0
S A:DMS202 5.0 39.9 0.7

Chlorine binding site 2 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:32.4
occ:1.00
 O A:HOH460 2.5 24.7 0.7
O A:HOH451 3.0 30.0 0.7
N A:ARG144 3.2 23.1 0.7
N A:ASP145 3.3 24.7 1.0
CB A:ASP145 3.8 29.6 1.0
CB A:CYS143 3.8 23.4 1.0
CA A:ARG144 4.0 24.6 0.7
C1 A:DMS203 4.0 50.9 0.7
O A:DMS203 4.0 46.6 0.7
CA A:CYS143 4.0 21.9 1.0
CB A:ARG144 4.1 26.3 0.7
O A:HOH351 4.1 29.6 0.7
C A:CYS143 4.1 21.1 1.0
CE3 A:TRP148 4.1 27.7 1.0
C A:ARG144 4.2 25.6 0.7
CA A:ASP145 4.2 29.0 1.0
C5 A:OHB210 4.4 20.9 0.7
S A:DMS203 4.4 55.9 0.7
CB A:TRP148 4.4 25.6 1.0
CD2 A:TRP148 4.4 26.4 1.0
CG A:TRP148 4.5 28.0 1.0
O A:HOH454 4.7 29.4 0.7
C4 A:OHB210 4.8 19.9 0.7
CZ3 A:TRP148 4.8 25.2 1.0
O A:HOH342 4.9 22.1 1.0
SG A:CYS143 4.9 22.6 1.0

Chlorine binding site 3 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:42.5
occ:1.00
 N A:ASP10 3.3 21.4 1.0
OH B:TYR38 3.7 36.9 0.7
CB A:MET9 3.7 22.9 1.0
CA A:MET9 3.8 20.7 1.0
CB A:ASP10 3.9 22.7 1.0
NZ A:LYS13 3.9 46.7 1.0
CE A:LYS13 4.0 45.3 1.0
C A:MET9 4.1 20.1 1.0
C1 A:OHB211 4.1 37.4 0.7
CB B:PRO42 4.1 27.2 0.7
C2 A:OHB211 4.2 34.7 0.7
CA A:ASP10 4.2 20.5 1.0
CD A:LYS13 4.3 38.3 1.0
CZ B:TYR38 4.4 33.1 0.7
C A:OHB211 4.4 40.7 0.7
O A:HOH313 4.5 32.1 0.7
C6 A:OHB211 4.5 38.9 0.7
O A:OHB211 4.5 42.8 0.7
C3 A:OHB211 4.7 33.3 0.7
CE1 B:TYR38 4.9 32.4 0.7
CG B:PRO42 4.9 27.3 0.7
C5 A:OHB211 5.0 37.5 0.7
O1 A:OHB211 5.0 43.7 0.7

Chlorine binding site 4 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:20.4
occ:1.00
 O B:HOH452 3.0 31.7 0.7
O B:HOH345 3.1 22.8 0.7
N B:GLY112 3.3 22.7 1.0
N B:TYR114 3.5 20.8 1.0
CB B:TYR114 3.6 18.6 1.0
CA B:GLY112 3.7 22.9 1.0
N B:VAL113 3.7 23.4 1.0
N B:THR111 3.8 20.4 1.0
C B:GLY112 3.8 22.1 1.0
CA B:SER110 3.9 18.9 1.0
N B:SER110 4.0 17.5 1.0
C B:SER110 4.0 22.7 1.0
CA B:TYR114 4.1 20.4 1.0
O B:HOH372 4.1 24.3 0.7
CG B:TYR114 4.1 17.7 1.0
C1 B:DMS201 4.2 39.6 0.7
C B:THR111 4.4 23.8 1.0
C B:VAL113 4.5 25.1 1.0
O B:GLY112 4.5 22.7 1.0
CD2 B:TYR114 4.6 18.2 1.0
CA B:VAL113 4.7 25.0 1.0
CD1 B:TYR114 4.7 18.0 1.0
CG2 B:VAL113 4.8 28.4 1.0
O B:HOH328 4.8 35.3 0.7
CA B:THR111 4.8 20.7 1.0
S B:DMS201 4.8 39.8 0.7
C B:TYR114 4.9 19.7 1.0
O B:SER110 4.9 20.6 1.0

Chlorine binding site 5 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:35.5
occ:1.00
 O C:HOH548 2.7 32.2 0.7
O C:HOH529 3.2 34.9 0.7
N C:ARG144 3.3 27.1 0.7
N C:ASP145 3.3 30.7 1.0
C1 C:DMS305 3.7 52.1 0.7
CB C:CYS143 3.8 24.8 1.0
CB C:ASP145 3.8 32.6 1.0
O C:HOH434 4.0 29.6 0.7
CA C:ARG144 4.0 28.7 0.7
CE3 C:TRP148 4.1 28.2 1.0
CB C:ARG144 4.1 29.4 0.7
CA C:CYS143 4.1 24.2 1.0
C C:ARG144 4.2 29.5 0.7
C C:CYS143 4.2 26.9 1.0
CA C:ASP145 4.2 31.4 1.0
C5 C:OHB304 4.3 26.1 0.7
CD2 C:TRP148 4.4 29.1 1.0
CB C:TRP148 4.5 27.8 1.0
O C:DMS305 4.6 52.2 0.7
CG C:TRP148 4.6 30.9 1.0
O C:HOH565 4.6 36.5 0.7
CZ3 C:TRP148 4.7 31.6 1.0
C4 C:OHB304 4.9 26.0 0.7
S C:DMS305 4.9 55.7 0.7
O C:HOH460 4.9 21.6 0.7
O C:ASP145 5.0 29.4 1.0
SG C:CYS143 5.0 26.7 1.0

Chlorine binding site 6 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:34.8
occ:1.00
 O D:HOH435 2.6 25.1 0.7
O D:HOH422 3.1 32.2 0.7
N D:ARG144 3.2 26.2 0.7
N D:ASP145 3.4 29.4 1.0
CB D:CYS143 3.7 27.4 1.0
CB D:ASP145 3.8 34.7 1.0
CA D:ARG144 4.0 27.7 0.7
CA D:CYS143 4.0 25.4 1.0
CB D:ARG144 4.0 28.2 0.7
O D:HOH352 4.1 25.1 0.7
CE3 D:TRP148 4.1 32.0 1.0
C D:CYS143 4.1 26.1 1.0
C D:ARG144 4.2 28.7 0.7
C2 D:DMS208 4.2 51.8 0.7
CA D:ASP145 4.2 32.4 1.0
C5 D:OHB207 4.2 19.9 0.7
CB D:TRP148 4.3 29.3 1.0
CD2 D:TRP148 4.4 32.0 1.0
CG D:TRP148 4.5 31.0 1.0
O D:DMS208 4.5 52.2 0.7
O D:HOH404 4.5 27.5 0.7
C4 D:OHB207 4.7 19.7 0.7
CZ3 D:TRP148 4.9 35.1 1.0
O D:HOH407 4.9 39.0 0.7
SG D:CYS143 4.9 29.1 1.0
O D:HOH328 5.0 21.1 0.7

Chlorine binding site 7 out of 7 in 7h9i

Go back to Chlorine Binding Sites List in 7h9i
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 Z68590124 (CHIKV_MACB-X1445)


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 Z68590124 (CHIKV_MACB-X1445) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:23.9
occ:1.00
 O D:HOH447 3.0 40.4 0.7
O D:HOH378 3.1 19.4 0.7
N D:GLY112 3.3 26.2 1.0
N D:TYR114 3.5 22.8 1.0
CB D:TYR114 3.6 21.4 1.0
CA D:GLY112 3.7 27.9 1.0
N D:VAL113 3.8 26.5 1.0
N D:THR111 3.9 23.2 1.0
CA D:SER110 3.9 20.0 1.0
C D:GLY112 3.9 25.8 1.0
N D:SER110 3.9 19.1 1.0
O D:HOH391 4.0 29.9 0.7
C D:SER110 4.1 22.4 1.0
CG D:TYR114 4.1 18.4 1.0
CA D:TYR114 4.1 21.2 1.0
C2 D:DMS203 4.2 45.4 1.0
O D:HOH354 4.4 29.5 0.7
C D:THR111 4.5 26.9 1.0
C D:VAL113 4.5 26.8 1.0
CG2 D:VAL113 4.6 35.2 1.0
CD2 D:TYR114 4.6 19.1 1.0
O D:GLY112 4.6 28.0 1.0
CD1 D:TYR114 4.7 19.6 1.0
CA D:VAL113 4.7 27.6 1.0
CA D:THR111 4.8 24.9 1.0
O D:HOH367 4.8 20.1 0.7
C D:TYR114 4.9 21.7 1.0
C1 D:DMS203 4.9 49.6 1.0
O D:SER110 5.0 21.9 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 23:02:28 2024

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