6HU3
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor
Functional Information from GO Data
| Chain | GOid | namespace | contents |
| A | 0004407 | molecular_function | histone deacetylase activity |
| A | 0005634 | cellular_component | nucleus |
| A | 0006325 | biological_process | chromatin organization |
| A | 0016787 | molecular_function | hydrolase activity |
| A | 0031507 | biological_process | heterochromatin formation |
| A | 0040029 | biological_process | epigenetic regulation of gene expression |
| A | 0046872 | molecular_function | metal ion binding |
| B | 0004407 | molecular_function | histone deacetylase activity |
| B | 0005634 | cellular_component | nucleus |
| B | 0006325 | biological_process | chromatin organization |
| B | 0016787 | molecular_function | hydrolase activity |
| B | 0031507 | biological_process | heterochromatin formation |
| B | 0040029 | biological_process | epigenetic regulation of gene expression |
| B | 0046872 | molecular_function | metal ion binding |
| C | 0004407 | molecular_function | histone deacetylase activity |
| C | 0005634 | cellular_component | nucleus |
| C | 0006325 | biological_process | chromatin organization |
| C | 0016787 | molecular_function | hydrolase activity |
| C | 0031507 | biological_process | heterochromatin formation |
| C | 0040029 | biological_process | epigenetic regulation of gene expression |
| C | 0046872 | molecular_function | metal ion binding |
| D | 0004407 | molecular_function | histone deacetylase activity |
| D | 0005634 | cellular_component | nucleus |
| D | 0006325 | biological_process | chromatin organization |
| D | 0016787 | molecular_function | hydrolase activity |
| D | 0031507 | biological_process | heterochromatin formation |
| D | 0040029 | biological_process | epigenetic regulation of gene expression |
| 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 |
