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Chlorine in PDB 7h9g: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)

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 Z1203162487 (CHIKV_MACB-X1440):
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 Z1203162487 (CHIKV_MACB-X1440), PDB code: 7h9g 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) 57.02 / 1.53
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.752, 87.752, 86.012, 90, 90, 120
R / Rfree (%) 19.2 / 22.4

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 Z1203162487 (CHIKV_MACB-X1440) (pdb code 7h9g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 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 Z1203162487 (CHIKV_MACB-X1440), PDB code: 7h9g:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 7h9g

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Chlorine binding site 1 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl207

b:24.8
occ:1.00
 O A:HOH388 3.2 20.0 0.6
N A:GLY112 3.4 24.4 1.0
N A:TYR114 3.5 24.1 1.0
CA A:GLY112 3.7 25.1 1.0
O A:DMS205 3.7 38.7 0.6
N A:VAL113 3.7 30.1 1.0
CB A:TYR114 3.7 22.7 1.0
S A:DMS205 3.7 39.3 0.6
C A:GLY112 3.8 24.8 1.0
CA A:SER110 4.0 18.3 1.0
N A:THR111 4.0 20.7 1.0
C1 A:DMS205 4.0 41.8 0.6
N A:SER110 4.0 19.7 1.0
O A:HOH398 4.1 37.3 0.6
CG A:TYR114 4.1 21.0 1.0
CA A:TYR114 4.2 24.0 1.0
C A:SER110 4.2 20.8 1.0
C A:VAL113 4.5 30.4 1.0
CG2 A:VAL113 4.5 34.2 1.0
C A:THR111 4.5 24.9 1.0
O A:GLY112 4.6 23.7 1.0
CD2 A:TYR114 4.6 19.1 1.0
CA A:VAL113 4.6 30.5 1.0
CD1 A:TYR114 4.7 21.7 1.0
O A:HOH408 4.9 23.8 0.6
C A:TYR114 4.9 22.2 1.0
CA A:THR111 4.9 23.0 1.0
C1 A:DMS202 5.0 37.9 1.0
O A:SER110 5.0 23.2 1.0

Chlorine binding site 2 out of 9 in 7h9g

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Chlorine binding site 2 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:35.8
occ:1.00
 O A:HOH465 2.3 34.5 0.6
N A:ARG144 3.2 24.3 0.6
N A:ASP145 3.4 26.5 1.0
C1 A:DMS203 3.7 63.5 1.0
CB A:ASP145 3.9 35.5 1.0
CB A:CYS143 3.9 24.6 1.0
CE3 A:TRP148 4.0 26.7 1.0
CA A:ARG144 4.0 25.5 0.6
CB A:ARG144 4.0 26.8 0.6
CA A:CYS143 4.1 23.8 1.0
C A:CYS143 4.1 24.0 1.0
C A:ARG144 4.2 27.2 0.6
CA A:ASP145 4.3 33.0 1.0
CD2 A:TRP148 4.3 25.9 1.0
CB A:TRP148 4.3 25.4 1.0
CG A:TRP148 4.5 29.0 1.0
O A:DMS203 4.5 65.5 1.0
S A:DMS203 4.7 71.5 1.0
CZ3 A:TRP148 4.7 26.2 1.0
C7 A:1SQ210 4.8 16.2 0.6
O A:HOH452 4.9 29.0 0.6
O A:HOH369 4.9 24.0 1.0

Chlorine binding site 3 out of 9 in 7h9g

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Chlorine binding site 3 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:41.8
occ:0.58
 C11 A:1SQ211 3.5 29.8 0.6
C10 A:1SQ211 3.5 32.9 0.6
N A:ASP10 3.6 21.5 1.0
C2 A:1SQ211 3.7 29.2 0.6
OH B:TYR38 3.8 49.5 1.0
N1 A:1SQ211 3.9 32.1 0.6
CA A:MET9 3.9 22.6 1.0
CB A:MET9 4.0 26.8 1.0
C9 A:1SQ211 4.1 33.6 0.6
C6 A:1SQ211 4.1 29.6 0.6
CB A:ASP10 4.1 23.0 1.0
C A:MET9 4.2 20.9 1.0
CB B:PRO42 4.4 28.7 0.6
N3 A:1SQ211 4.4 27.8 0.6
CA A:ASP10 4.5 21.5 1.0
CZ B:TYR38 4.5 39.4 1.0
C8 A:1SQ211 4.6 33.3 0.6
C7 A:1SQ211 4.7 30.5 0.6
O A:HOH312 4.7 24.9 0.6
C5 A:1SQ211 4.8 27.3 0.6
C4 A:1SQ211 4.9 26.5 0.6

Chlorine binding site 4 out of 9 in 7h9g

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Chlorine binding site 4 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:49.8
occ:1.00
 O B:HOH408 2.8 54.8 0.6
O B:HOH401 3.0 38.5 0.6
N B:ARG144 3.0 38.0 0.6
N B:ASP145 3.3 42.1 1.0
CB B:CYS143 3.7 35.8 1.0
O B:DMS202 3.8 82.3 1.0
CA B:ARG144 3.8 40.1 0.6
CE3 B:TRP148 3.9 33.0 1.0
CA B:CYS143 3.9 34.2 1.0
C B:CYS143 3.9 34.6 1.0
CB B:ARG144 4.0 41.6 0.6
CB B:ASP145 4.0 45.4 1.0
O B:HOH349 4.1 29.8 0.6
C B:ARG144 4.1 41.7 0.6
C1 B:DMS202 4.2 75.1 1.0
C7 B:1SQ205 4.3 22.6 0.6
CA B:ASP145 4.3 46.4 1.0
CD2 B:TRP148 4.3 34.0 1.0
CZ3 B:TRP148 4.5 33.1 1.0
CB B:TRP148 4.5 37.8 1.0
S B:DMS202 4.5 81.5 1.0
CG B:TRP148 4.7 37.5 1.0
C5 B:1SQ205 4.8 21.7 0.6
O B:HOH326 5.0 30.8 0.6

Chlorine binding site 5 out of 9 in 7h9g

Go back to Chlorine Binding Sites List in 7h9g
Chlorine binding site 5 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:21.6
occ:1.00
 O B:HOH356 3.2 22.2 0.6
N B:GLY112 3.3 25.4 1.0
N B:TYR114 3.4 21.8 1.0
CB B:TYR114 3.6 20.2 1.0
CA B:GLY112 3.7 25.4 1.0
N B:VAL113 3.8 26.1 1.0
C B:GLY112 3.9 24.7 1.0
N B:THR111 3.9 21.0 1.0
CA B:SER110 3.9 19.6 1.0
N B:SER110 4.0 19.7 1.0
CA B:TYR114 4.1 22.6 1.0
CG B:TYR114 4.1 19.4 1.0
C B:SER110 4.1 21.4 1.0
O B:HOH368 4.1 34.8 0.6
C1 B:DMS201 4.4 44.1 1.0
C B:VAL113 4.4 27.5 1.0
C B:THR111 4.5 26.7 1.0
O B:GLY112 4.5 24.4 1.0
CG2 B:VAL113 4.6 31.6 1.0
CD2 B:TYR114 4.6 19.7 1.0
CA B:VAL113 4.6 28.4 1.0
CD1 B:TYR114 4.7 19.0 1.0
O B:HOH358 4.8 31.3 0.6
CA B:THR111 4.8 23.5 1.0
C B:TYR114 4.8 21.4 1.0
O B:SER110 4.9 22.4 1.0

Chlorine binding site 6 out of 9 in 7h9g

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Chlorine binding site 6 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:37.5
occ:1.00
 O C:HOH418 2.9 40.9 0.7
N C:ARG144 3.3 31.4 0.7
N C:ASP145 3.4 34.3 1.0
CB C:CYS143 3.9 26.6 1.0
CB C:ASP145 3.9 36.7 1.0
CB C:ARG144 4.0 34.8 0.7
CA C:ARG144 4.0 32.9 0.7
CE3 C:TRP148 4.1 31.4 1.0
CA C:CYS143 4.2 28.7 1.0
C C:ARG144 4.2 34.5 0.7
C C:CYS143 4.2 32.3 1.0
CA C:ASP145 4.3 33.2 1.0
C7 C:1SQ207 4.5 26.8 0.7
CD2 C:TRP148 4.5 32.3 1.0
O C:HOH441 4.6 46.3 1.0
CB C:TRP148 4.6 32.7 1.0
O C:HOH380 4.7 27.1 0.7
CG C:TRP148 4.7 34.3 1.0
CZ3 C:TRP148 4.7 34.2 1.0

Chlorine binding site 7 out of 9 in 7h9g

Go back to Chlorine Binding Sites List in 7h9g
Chlorine binding site 7 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:38.6
occ:1.00
 O C:HOH352 3.2 25.6 0.5
CB C:TYR114 3.3 31.1 1.0
N C:GLY112 3.4 32.8 1.0
N C:TYR114 3.5 36.4 1.0
CG C:TYR114 3.8 34.3 1.0
S C:DMS201 3.8 79.9 1.0
CA C:GLY112 3.8 37.2 1.0
O C:DMS201 3.8 74.0 1.0
N C:VAL113 3.9 38.2 1.0
CA C:TYR114 4.0 32.7 1.0
N C:THR111 4.0 24.8 1.0
O C:HOH395 4.0 40.8 0.5
C C:GLY112 4.1 35.6 1.0
CA C:SER110 4.1 23.9 1.0
N C:SER110 4.1 23.8 1.0
C2 C:DMS205 4.2 83.0 1.0
C C:SER110 4.3 24.7 1.0
CD2 C:TYR114 4.3 35.5 1.0
O C:DMS205 4.4 79.4 1.0
CD1 C:TYR114 4.4 35.5 1.0
C2 C:DMS201 4.5 62.8 1.0
C C:THR111 4.5 33.8 1.0
C C:VAL113 4.5 40.6 1.0
CG2 C:VAL113 4.6 50.4 1.0
S C:DMS205 4.7 84.1 1.0
CA C:VAL113 4.7 43.2 1.0
O C:GLY112 4.8 33.2 1.0
C C:TYR114 4.8 29.7 1.0
CA C:THR111 4.9 28.4 1.0

Chlorine binding site 8 out of 9 in 7h9g

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Chlorine binding site 8 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl204

b:36.6
occ:1.00
 N D:ARG144 3.3 28.1 0.8
N D:ASP145 3.5 33.5 0.8
CB D:CYS143 3.8 30.7 1.0
CE3 D:TRP148 4.0 33.1 1.0
CB D:ASP145 4.0 37.3 0.8
CB D:ARG144 4.0 31.1 0.8
CA D:ARG144 4.0 30.8 0.8
O D:HOH374 4.1 34.2 0.8
CA D:CYS143 4.1 27.6 1.0
C D:CYS143 4.2 27.8 1.0
CB D:TRP148 4.2 30.7 1.0
O D:HOH422 4.2 42.9 0.8
C D:ARG144 4.2 32.2 0.8
CD2 D:TRP148 4.3 32.3 1.0
CA D:ASP145 4.3 36.0 0.8
CG D:TRP148 4.4 32.4 1.0
O D:HOH442 4.5 35.7 0.8
C7 D:1SQ207 4.6 22.9 0.8
CZ3 D:TRP148 4.7 33.9 1.0
O D:HOH337 5.0 29.0 0.8
O D:ASP145 5.0 30.6 0.8

Chlorine binding site 9 out of 9 in 7h9g

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Chlorine binding site 9 out of 9 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1203162487 (CHIKV_MACB-X1440)


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 Z1203162487 (CHIKV_MACB-X1440) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl205

b:28.5
occ:1.00
 O D:HOH370 3.3 18.7 0.8
N D:GLY112 3.4 28.3 1.0
O D:HOH434 3.5 59.1 0.8
N D:TYR114 3.5 24.4 1.0
CB D:TYR114 3.6 22.9 1.0
CA D:GLY112 3.8 30.8 1.0
N D:VAL113 3.8 30.4 1.0
N D:THR111 3.9 24.9 1.0
C D:GLY112 3.9 27.5 1.0
CA D:SER110 3.9 23.4 1.0
N D:SER110 4.0 20.6 1.0
O D:HOH392 4.0 37.3 0.8
CG D:TYR114 4.1 20.9 1.0
C D:SER110 4.1 25.3 1.0
CA D:TYR114 4.1 22.2 1.0
C2 D:DMS202 4.4 49.4 1.0
C D:THR111 4.5 29.2 1.0
C D:VAL113 4.5 28.1 1.0
CD2 D:TYR114 4.6 20.5 1.0
C1 D:DMS202 4.7 55.2 1.0
O D:GLY112 4.7 28.4 1.0
CG2 D:VAL113 4.7 35.1 1.0
CD1 D:TYR114 4.7 23.3 1.0
CA D:VAL113 4.7 29.5 1.0
CA D:THR111 4.8 26.4 1.0
C D:TYR114 4.9 24.8 1.0
O D:HOH366 4.9 25.3 0.8
O D:SER110 5.0 26.2 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 23:01:49 2024

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