6HU3
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor
Functional Information from GO Data
Chain | GOid | namespace | contents |
A | 0000122 | biological_process | negative regulation of transcription by RNA polymerase II |
A | 0004407 | molecular_function | histone deacetylase activity |
A | 0005634 | cellular_component | nucleus |
A | 0006338 | biological_process | chromatin remodeling |
A | 0046872 | molecular_function | metal ion binding |
B | 0000122 | biological_process | negative regulation of transcription by RNA polymerase II |
B | 0004407 | molecular_function | histone deacetylase activity |
B | 0005634 | cellular_component | nucleus |
B | 0006338 | biological_process | chromatin remodeling |
B | 0046872 | molecular_function | metal ion binding |
C | 0000122 | biological_process | negative regulation of transcription by RNA polymerase II |
C | 0004407 | molecular_function | histone deacetylase activity |
C | 0005634 | cellular_component | nucleus |
C | 0006338 | biological_process | chromatin remodeling |
C | 0046872 | molecular_function | metal ion binding |
D | 0000122 | biological_process | negative regulation of transcription by RNA polymerase II |
D | 0004407 | molecular_function | histone deacetylase activity |
D | 0005634 | cellular_component | nucleus |
D | 0006338 | biological_process | chromatin remodeling |
D | 0046872 | molecular_function | metal ion binding |
Functional Information from PDB Data
site_id | AC1 |
Number of Residues | 4 |
Details | binding site for residue ZN A 501 |
Chain | Residue |
A | ASP186 |
A | HIS188 |
A | ASP285 |
A | GRZ504 |
site_id | AC2 |
Number of Residues | 5 |
Details | binding site for residue K A 502 |
Chain | Residue |
A | ASP184 |
A | ASP186 |
A | HIS188 |
A | SER207 |
A | VAL208 |
site_id | AC3 |
Number of Residues | 5 |
Details | binding site for residue K A 503 |
Chain | Residue |
A | PHE197 |
A | SER200 |
A | VAL203 |
A | SER243 |
A | HOH728 |
site_id | AC4 |
Number of Residues | 14 |
Details | binding site for residue GRZ A 504 |
Chain | Residue |
A | HIS141 |
A | HIS142 |
A | GLY150 |
A | PHE151 |
A | ASP186 |
A | HIS188 |
A | PHE216 |
A | ASP285 |
A | PRO291 |
A | HIS292 |
A | TYR341 |
A | ZN501 |
B | GLN48 |
B | ASP50 |
site_id | AC5 |
Number of Residues | 8 |
Details | binding site for residue DMF A 505 |
Chain | Residue |
A | ILE38 |
A | PRO39 |
A | LEU41 |
A | SER42 |
A | ARG43 |
B | LEU90 |
B | ASP93 |
B | SER94 |
site_id | AC6 |
Number of Residues | 4 |
Details | binding site for residue DMF A 506 |
Chain | Residue |
A | TYR7 |
A | ARG12 |
A | MET29 |
A | ASP30 |
site_id | AC7 |
Number of Residues | 7 |
Details | binding site for residue DMF A 507 |
Chain | Residue |
A | THR85 |
A | HOH622 |
C | TYR35 |
C | LYS36 |
C | LYS365 |
C | MET366 |
C | THR367 |
site_id | AC8 |
Number of Residues | 4 |
Details | binding site for residue DMF A 508 |
Chain | Residue |
A | TYR301 |
A | ARG352 |
A | LEU356 |
A | GLU359 |
site_id | AC9 |
Number of Residues | 3 |
Details | binding site for residue DMF A 509 |
Chain | Residue |
A | ALA61 |
A | HIS162 |
A | ALA196 |
site_id | AD1 |
Number of Residues | 6 |
Details | binding site for residue GOL A 510 |
Chain | Residue |
A | PRO46 |
A | GLN48 |
A | GLN116 |
A | HOH673 |
A | HOH689 |
B | HOH658 |
site_id | AD2 |
Number of Residues | 9 |
Details | binding site for residue GOL A 511 |
Chain | Residue |
A | HIS189 |
A | GLU194 |
A | THR219 |
A | GLY220 |
A | THR221 |
A | ASN223 |
A | PHE233 |
A | LEU234 |
A | ASN246 |
site_id | AD3 |
Number of Residues | 4 |
Details | binding site for residue ZN B 501 |
Chain | Residue |
B | ASP186 |
B | HIS188 |
B | ASP285 |
B | GRZ504 |
site_id | AD4 |
Number of Residues | 5 |
Details | binding site for residue K B 502 |
Chain | Residue |
B | ASP184 |
B | ASP186 |
B | HIS188 |
B | SER207 |
B | VAL208 |
site_id | AD5 |
Number of Residues | 5 |
Details | binding site for residue K B 503 |
Chain | Residue |
B | PHE197 |
B | SER200 |
B | VAL203 |
B | SER243 |
B | HOH751 |
site_id | AD6 |
Number of Residues | 16 |
Details | binding site for residue GRZ B 504 |
Chain | Residue |
A | GLN48 |
A | ASP50 |
B | LYS20 |
B | HIS141 |
B | HIS142 |
B | GLY150 |
B | PHE151 |
B | ASP186 |
B | HIS188 |
B | PHE216 |
B | ASP285 |
B | PRO291 |
B | HIS292 |
B | TYR341 |
B | ZN501 |
B | HOH737 |
site_id | AD7 |
Number of Residues | 3 |
Details | binding site for residue DMF B 505 |
Chain | Residue |
B | TYR7 |
B | ASP30 |
B | ILE38 |
site_id | AD8 |
Number of Residues | 4 |
Details | binding site for residue DMF B 506 |
Chain | Residue |
B | ARG12 |
B | GLN13 |
B | CYS16 |
B | TYR377 |
site_id | AD9 |
Number of Residues | 4 |
Details | binding site for residue DMF B 507 |
Chain | Residue |
B | TYR301 |
B | ARG352 |
B | GLU359 |
B | MET366 |
site_id | AE1 |
Number of Residues | 2 |
Details | binding site for residue DMF B 508 |
Chain | Residue |
B | GLU195 |
B | TRP198 |
site_id | AE2 |
Number of Residues | 7 |
Details | binding site for residue DMF B 509 |
Chain | Residue |
B | TYR35 |
B | LYS36 |
B | LYS365 |
B | MET366 |
B | THR367 |
B | HOH620 |
D | THR85 |
site_id | AE3 |
Number of Residues | 3 |
Details | binding site for residue DMF B 510 |
Chain | Residue |
B | PHE392 |
B | HIS394 |
D | SER200 |
site_id | AE4 |
Number of Residues | 6 |
Details | binding site for residue GOL B 511 |
Chain | Residue |
B | HIS189 |
B | GLU194 |
B | GLY220 |
B | THR221 |
B | PHE233 |
B | LEU234 |
site_id | AE5 |
Number of Residues | 4 |
Details | binding site for residue ZN C 501 |
Chain | Residue |
C | ASP186 |
C | HIS188 |
C | ASP285 |
C | GRZ504 |
site_id | AE6 |
Number of Residues | 5 |
Details | binding site for residue K C 502 |
Chain | Residue |
C | ASP184 |
C | ASP186 |
C | HIS188 |
C | SER207 |
C | VAL208 |
site_id | AE7 |
Number of Residues | 5 |
Details | binding site for residue K C 503 |
Chain | Residue |
C | PHE197 |
C | SER200 |
C | VAL203 |
C | SER243 |
C | HOH745 |
site_id | AE8 |
Number of Residues | 17 |
Details | binding site for residue GRZ C 504 |
Chain | Residue |
C | LYS20 |
C | HIS141 |
C | HIS142 |
C | GLY150 |
C | PHE151 |
C | ASP186 |
C | HIS188 |
C | PHE216 |
C | ASP285 |
C | PRO291 |
C | HIS292 |
C | TYR341 |
C | ZN501 |
C | HOH618 |
D | GLN48 |
D | TRP49 |
D | ASP50 |
site_id | AE9 |
Number of Residues | 5 |
Details | binding site for residue DMF C 505 |
Chain | Residue |
C | TYR301 |
C | ARG352 |
C | GLU359 |
C | MET366 |
C | ILE368 |
site_id | AF1 |
Number of Residues | 4 |
Details | binding site for residue DMF C 506 |
Chain | Residue |
C | TYR7 |
C | ASP30 |
C | ASN33 |
C | ILE38 |
site_id | AF2 |
Number of Residues | 3 |
Details | binding site for residue DMF C 507 |
Chain | Residue |
C | ARG12 |
C | GLN13 |
C | TYR377 |
site_id | AF3 |
Number of Residues | 4 |
Details | binding site for residue DMF C 508 |
Chain | Residue |
C | GLN10 |
C | GLN48 |
C | GLN116 |
C | HOH793 |
site_id | AF4 |
Number of Residues | 4 |
Details | binding site for residue DMF C 509 |
Chain | Residue |
C | GLU131 |
C | LYS330 |
C | VAL331 |
C | VAL361 |
site_id | AF5 |
Number of Residues | 6 |
Details | binding site for residue GOL C 510 |
Chain | Residue |
C | HIS189 |
C | GLU194 |
C | GLY220 |
C | THR221 |
C | PHE233 |
C | LEU234 |
site_id | AF6 |
Number of Residues | 4 |
Details | binding site for residue ZN D 501 |
Chain | Residue |
D | ASP186 |
D | HIS188 |
D | ASP285 |
D | GRZ504 |
site_id | AF7 |
Number of Residues | 5 |
Details | binding site for residue K D 502 |
Chain | Residue |
D | ASP184 |
D | ASP186 |
D | HIS188 |
D | SER207 |
D | VAL208 |
site_id | AF8 |
Number of Residues | 5 |
Details | binding site for residue K D 503 |
Chain | Residue |
D | PHE197 |
D | SER200 |
D | VAL203 |
D | SER243 |
D | HOH721 |
site_id | AF9 |
Number of Residues | 16 |
Details | binding site for residue GRZ D 504 |
Chain | Residue |
C | GLN48 |
C | ASP50 |
D | LYS20 |
D | HIS141 |
D | HIS142 |
D | GLY150 |
D | PHE151 |
D | ASP186 |
D | HIS188 |
D | PHE216 |
D | ASP285 |
D | PRO291 |
D | HIS292 |
D | GLY339 |
D | TYR341 |
D | ZN501 |
site_id | AG1 |
Number of Residues | 5 |
Details | binding site for residue DMF D 505 |
Chain | Residue |
D | TYR301 |
D | ARG352 |
D | LEU356 |
D | GLU359 |
D | MET366 |
site_id | AG2 |
Number of Residues | 3 |
Details | binding site for residue DMF D 506 |
Chain | Residue |
D | ARG12 |
D | GLN13 |
D | TYR377 |
site_id | AG3 |
Number of Residues | 3 |
Details | binding site for residue DMF D 507 |
Chain | Residue |
D | ALA61 |
D | HIS162 |
D | ALA196 |
site_id | AG4 |
Number of Residues | 1 |
Details | binding site for residue DMF D 508 |
Chain | Residue |
D | TRP198 |
site_id | AG5 |
Number of Residues | 6 |
Details | binding site for residue DMF D 509 |
Chain | Residue |
C | TYR7 |
C | ARG43 |
C | HOH721 |
D | ASP93 |
D | SER94 |
D | SER96 |
site_id | AG6 |
Number of Residues | 9 |
Details | binding site for residue GOL D 510 |
Chain | Residue |
D | HIS189 |
D | GLU194 |
D | THR219 |
D | GLY220 |
D | THR221 |
D | ASN223 |
D | PHE233 |
D | LEU234 |
D | HOH736 |