Chlorine in PDB 7h90: Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)

Enzymatic activity of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)

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 Z1378432729 (CHIKV_MACB-X1337):
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 Z1378432729 (CHIKV_MACB-X1337), PDB code: 7h90 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) 56.82 / 1.45
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 87.39, 87.39, 85.783, 90, 90, 120
R / Rfree (%) 19.1 / 22.3

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 Z1378432729 (CHIKV_MACB-X1337) (pdb code 7h90). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 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 Z1378432729 (CHIKV_MACB-X1337), PDB code: 7h90:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7h90

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Chlorine binding site 1 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl208

b:26.2
occ:1.00
 O A:HOH377 3.2 21.5 1.0
O A:DMS206 3.4 39.1 0.5
N A:GLY112 3.4 26.2 1.0
N A:TYR114 3.5 23.2 1.0
S A:DMS206 3.6 37.6 0.5
CB A:TYR114 3.7 21.1 1.0
CA A:GLY112 3.7 26.9 1.0
N A:VAL113 3.8 27.5 1.0
C1 A:DMS202 3.8 47.3 0.7
N A:THR111 3.9 23.0 1.0
CA A:SER110 3.9 20.4 1.0
C A:GLY112 3.9 23.9 1.0
N A:SER110 3.9 19.1 1.0
C1 A:DMS206 4.0 35.4 0.5
O A:HOH400 4.1 34.4 1.0
C A:SER110 4.1 22.2 1.0
CG A:TYR114 4.2 22.1 1.0
CA A:TYR114 4.2 22.9 1.0
C A:THR111 4.5 27.1 1.0
C A:VAL113 4.5 30.4 1.0
CD2 A:TYR114 4.6 21.4 1.0
O A:GLY112 4.6 26.2 1.0
CA A:VAL113 4.7 29.6 1.0
CG2 A:VAL113 4.7 33.3 1.0
CD1 A:TYR114 4.8 21.9 1.0
CA A:THR111 4.8 24.1 1.0
S A:DMS202 4.9 47.1 0.7
C A:TYR114 4.9 20.6 1.0
O A:HOH371 4.9 28.1 1.0
O A:SER110 5.0 23.1 1.0

Chlorine binding site 2 out of 10 in 7h90

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Chlorine binding site 2 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl209

b:29.3
occ:1.00
 N A:ARG144 3.2 26.3 0.5
O A:HOH422 3.2 36.7 1.0
N A:ASP145 3.4 27.3 1.0
CB A:CYS143 3.7 25.4 1.0
C1 A:DMS203 3.7 64.4 1.0
CB A:ASP145 3.8 31.2 1.0
CE3 A:TRP148 3.9 28.7 1.0
O A:DMS203 3.9 59.8 1.0
CA A:CYS143 4.0 24.6 1.0
CB A:TRP148 4.1 27.4 1.0
CD2 A:TRP148 4.1 28.1 1.0
C A:CYS143 4.1 24.0 1.0
CA A:ARG144 4.1 28.2 0.5
S A:DMS203 4.2 68.5 1.0
CG A:TRP148 4.2 29.2 1.0
C A:ARG144 4.2 29.2 0.5
CA A:ASP145 4.3 31.5 1.0
CB A:ARG144 4.4 31.4 0.5
CZ3 A:TRP148 4.7 26.8 1.0
O A:HOH321 4.9 27.2 1.0
SG A:CYS143 4.9 24.9 1.0
O A:ASP145 5.0 27.1 1.0

Chlorine binding site 3 out of 10 in 7h90

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Chlorine binding site 3 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl210

b:45.3
occ:1.00
 C1 A:DMS211 3.4 51.0 0.7
N A:ASP10 3.4 22.8 1.0
CB B:PRO42 3.6 37.1 1.0
OH B:TYR38 3.7 43.7 1.0
CB A:ASP10 3.8 26.6 1.0
NZ A:LYS13 3.8 36.0 1.0
CB A:MET9 3.8 25.6 1.0
CA A:MET9 3.9 22.6 1.0
CG B:PRO42 3.9 36.3 1.0
NH2 A:ARG144 3.9 35.2 0.5
O A:DMS211 4.0 51.1 0.7
CE A:LYS13 4.1 39.0 1.0
O A:HOH364 4.1 42.9 1.0
C A:MET9 4.1 21.6 1.0
CD A:LYS13 4.2 36.2 1.0
CA A:ASP10 4.2 23.8 1.0
CZ B:TYR38 4.3 39.9 1.0
S A:DMS211 4.4 54.1 0.7
CE2 B:TYR38 4.6 34.9 1.0
CZ A:ARG144 4.7 36.4 0.5
C2 A:DMS211 4.9 53.0 0.7

Chlorine binding site 4 out of 10 in 7h90

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Chlorine binding site 4 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:34.0
occ:1.00
 O B:HOH393 3.1 38.2 1.0
N B:ARG144 3.2 38.4 0.5
N B:ASP145 3.6 38.5 0.5
CB B:CYS143 3.7 31.8 1.0
O B:DMS203 3.7 64.1 1.0
CA B:CYS143 3.9 31.0 1.0
CE3 B:TRP148 4.0 31.0 1.0
C1 B:DMS203 4.0 60.9 1.0
C B:CYS143 4.0 36.2 1.0
CA B:ARG144 4.1 40.1 0.5
CB B:ASP145 4.2 39.7 0.5
CB B:ARG144 4.2 42.8 0.5
CD2 B:TRP148 4.2 32.8 1.0
C B:ARG144 4.3 40.0 0.5
CB B:TRP148 4.3 33.8 1.0
S B:DMS203 4.4 66.3 1.0
CG B:TRP148 4.4 36.1 1.0
CA B:ASP145 4.5 39.2 0.5
CZ3 B:TRP148 4.7 27.9 1.0
CG B:ARG144 4.7 44.5 0.5
O B:HOH331 4.9 30.8 1.0

Chlorine binding site 5 out of 10 in 7h90

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Chlorine binding site 5 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:19.8
occ:1.00
 O B:HOH360 3.2 20.9 1.0
N B:GLY112 3.3 20.7 1.0
N B:TYR114 3.5 20.9 1.0
CA B:GLY112 3.6 21.7 1.0
CB B:TYR114 3.6 18.3 1.0
O B:DMS201 3.7 61.7 0.7
S B:DMS201 3.7 65.9 0.7
N B:VAL113 3.8 23.2 0.7
C B:GLY112 3.8 21.4 1.0
C1 B:DMS202 3.8 42.8 0.7
C2 B:DMS201 3.8 67.2 0.7
N B:THR111 3.8 19.3 1.0
CA B:SER110 3.9 18.8 1.0
N B:SER110 4.0 17.5 1.0
C B:SER110 4.1 22.6 1.0
CA B:TYR114 4.1 20.5 1.0
O B:HOH399 4.1 35.3 1.0
CG B:TYR114 4.2 19.2 1.0
CG2 B:VAL113 4.2 26.9 0.7
C B:THR111 4.4 21.7 1.0
O B:GLY112 4.5 22.7 1.0
C B:VAL113 4.5 22.6 0.7
S B:DMS202 4.6 40.4 0.7
CA B:VAL113 4.6 24.0 0.7
O B:HOH345 4.7 34.8 1.0
CD2 B:TYR114 4.7 18.4 1.0
CD1 B:TYR114 4.8 18.7 1.0
CA B:THR111 4.8 19.7 1.0
C B:TYR114 4.9 20.2 1.0
O B:SER110 4.9 20.9 1.0
C2 B:DMS202 4.9 43.9 0.7

Chlorine binding site 6 out of 10 in 7h90

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Chlorine binding site 6 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl202

b:38.8
occ:1.00
 O C:HOH437 2.8 42.2 0.8
N C:ARG144 3.3 31.6 0.8
N C:ASP145 3.5 33.5 1.0
CG C:ARG144 3.5 48.8 0.8
CB C:CYS143 3.7 24.9 1.0
CE3 C:TRP148 3.8 28.8 1.0
CB C:ASP145 3.8 33.6 1.0
O C:DMS209 3.9 71.0 0.8
CD2 C:TRP148 4.0 27.7 1.0
CB C:TRP148 4.0 26.1 1.0
S C:DMS209 4.0 74.2 0.8
CA C:CYS143 4.1 24.7 1.0
CG C:TRP148 4.1 30.1 1.0
CA C:ARG144 4.2 35.4 0.8
CD C:ARG144 4.2 55.0 0.8
C1 C:DMS209 4.2 73.6 0.8
C C:CYS143 4.2 27.5 1.0
C C:ARG144 4.3 35.2 0.8
CA C:ASP145 4.3 34.0 1.0
CB C:ARG144 4.4 41.1 0.8
CZ3 C:TRP148 4.6 29.7 1.0
O C:HOH450 4.6 49.6 0.8
SG C:CYS143 4.9 25.9 1.0
O C:HOH310 4.9 27.2 1.0
CE2 C:TRP148 4.9 30.2 1.0
O C:ASP145 5.0 28.6 1.0
NE C:ARG144 5.0 58.0 0.8

Chlorine binding site 7 out of 10 in 7h90

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Chlorine binding site 7 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl203

b:45.6
occ:1.00
 O B:HOH427 2.7 42.6 1.0
N C:VAL52 3.5 27.0 1.0
CA C:PRO51 3.5 30.0 1.0
CD B:LYS13 3.8 45.8 1.0
CB C:PRO51 3.8 32.3 1.0
C C:PRO51 4.1 30.4 1.0
CB B:MET9 4.1 38.0 0.5
CG2 C:VAL52 4.1 27.7 1.0
CE B:MET9 4.1 36.9 0.5
CB C:PRO25 4.1 33.9 0.5
O C:HOH321 4.3 48.9 1.0
CB C:VAL52 4.5 26.6 1.0
CA C:VAL52 4.5 27.9 1.0
SD B:MET9 4.6 38.3 0.5
CE B:LYS13 4.6 43.6 1.0
CG C:PRO51 4.8 31.9 1.0
N C:PRO51 4.8 27.7 1.0
CB B:LYS13 4.8 39.2 1.0
CG C:PRO25 4.8 34.5 0.5
CG B:LYS13 4.9 42.8 1.0
CG B:MET9 4.9 38.2 0.5

Chlorine binding site 8 out of 10 in 7h90

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Chlorine binding site 8 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl204

b:29.5
occ:1.00
 O C:HOH373 3.2 23.6 1.0
N C:GLY112 3.4 31.7 1.0
CB C:TYR114 3.5 30.3 1.0
N C:TYR114 3.5 30.9 1.0
S C:DMS201 3.9 125.5 0.8
CA C:GLY112 3.9 33.6 1.0
N C:THR111 3.9 24.0 1.0
N C:VAL113 3.9 35.9 1.0
C2 C:DMS201 4.0 121.6 0.8
O C:HOH414 4.0 40.8 1.0
CG C:TYR114 4.1 29.7 1.0
C C:GLY112 4.1 32.0 1.0
N C:SER110 4.1 21.1 1.0
CA C:TYR114 4.1 28.8 1.0
CA C:SER110 4.1 20.5 1.0
O C:DMS201 4.1 119.7 0.8
C2 C:DMS206 4.1 95.7 1.0
C C:SER110 4.3 21.5 1.0
C C:THR111 4.5 30.4 1.0
C C:VAL113 4.6 37.6 1.0
CG2 C:VAL113 4.6 47.2 1.0
CD2 C:TYR114 4.6 32.3 1.0
O C:DMS206 4.6 92.0 1.0
CD1 C:TYR114 4.7 33.7 1.0
S C:DMS206 4.7 97.6 1.0
O C:GLY112 4.8 31.6 1.0
CA C:VAL113 4.8 41.1 1.0
CA C:THR111 4.8 24.7 1.0
C C:TYR114 4.9 25.8 1.0

Chlorine binding site 9 out of 10 in 7h90

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Chlorine binding site 9 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


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 Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl206

b:41.5
occ:1.00
 N D:ARG144 3.3 35.9 0.6
N D:ASP145 3.6 39.7 1.0
O D:HOH423 3.7 63.3 1.0
CB D:CYS143 3.8 32.6 1.0
CE3 D:TRP148 3.8 39.7 1.0
CB D:ASP145 3.9 46.4 1.0
CB D:ARG144 3.9 43.4 0.6
CA D:ARG144 4.0 38.8 0.6
CD2 D:TRP148 4.1 41.5 1.0
CA D:CYS143 4.1 31.9 1.0
CB D:TRP148 4.1 36.9 1.0
C D:CYS143 4.2 34.0 1.0
CG D:TRP148 4.2 41.2 1.0
C D:ARG144 4.3 39.9 0.6
CA D:ASP145 4.4 45.2 1.0
CG D:ARG144 4.4 48.3 0.6
CZ3 D:TRP148 4.6 41.6 1.0
O D:HOH310 5.0 28.1 1.0

Chlorine binding site 10 out of 10 in 7h90

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Chlorine binding site 10 out of 10 in the Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Group Deposition For Crystallographic Fragment Screening of Chikungunya Virus NSP3 Macrodomain -- Crystal Structure of Chikungunya Virus NSP3 Macrodomain in Complex with Z1378432729 (CHIKV_MACB-X1337) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl207

b:25.7
occ:1.00
 O D:HOH364 3.3 21.7 1.0
N D:GLY112 3.3 28.8 1.0
C2 D:DMS201 3.5 64.7 1.0
N D:TYR114 3.6 24.3 1.0
CB D:TYR114 3.7 20.7 1.0
S D:DMS201 3.7 69.2 1.0
CA D:GLY112 3.8 30.2 1.0
N D:THR111 3.8 26.4 1.0
O D:DMS201 3.8 61.3 1.0
N D:VAL113 3.9 26.6 1.0
N D:SER110 3.9 19.7 1.0
CA D:SER110 3.9 20.2 1.0
C2 D:DMS204 3.9 42.9 0.6
C D:GLY112 3.9 28.9 1.0
C D:SER110 4.0 23.9 1.0
O D:HOH380 4.1 31.2 1.0
CG D:TYR114 4.2 19.1 1.0
CA D:TYR114 4.2 22.0 1.0
C1 D:DMS204 4.4 41.8 0.6
C D:THR111 4.4 30.3 1.0
C D:VAL113 4.6 24.8 1.0
CG2 D:VAL113 4.6 32.8 1.0
CD2 D:TYR114 4.7 18.9 1.0
O D:GLY112 4.7 28.8 1.0
CA D:THR111 4.7 28.1 1.0
CA D:VAL113 4.8 27.6 1.0
CD1 D:TYR114 4.8 20.2 1.0
S D:DMS204 4.8 43.4 0.6
C D:TYR114 4.9 22.5 1.0
O D:SER110 5.0 22.0 1.0
C D:LEU109 5.0 20.1 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 22:52:33 2024

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