6HRQ
Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149
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 | 0006351 | biological_process | DNA-templated transcription |
| 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 |
| A | 0141221 | molecular_function | histone deacetylase activity, hydrolytic mechanism |
| B | 0004407 | molecular_function | histone deacetylase activity |
| B | 0005634 | cellular_component | nucleus |
| B | 0006325 | biological_process | chromatin organization |
| B | 0006351 | biological_process | DNA-templated transcription |
| 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 |
| B | 0141221 | molecular_function | histone deacetylase activity, hydrolytic mechanism |
| C | 0004407 | molecular_function | histone deacetylase activity |
| C | 0005634 | cellular_component | nucleus |
| C | 0006325 | biological_process | chromatin organization |
| C | 0006351 | biological_process | DNA-templated transcription |
| 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 |
| C | 0141221 | molecular_function | histone deacetylase activity, hydrolytic mechanism |
| D | 0004407 | molecular_function | histone deacetylase activity |
| D | 0005634 | cellular_component | nucleus |
| D | 0006325 | biological_process | chromatin organization |
| D | 0006351 | biological_process | DNA-templated transcription |
| 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 |
| D | 0141221 | molecular_function | histone deacetylase activity, hydrolytic mechanism |
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 | GM5504 |
| 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 | HOH749 |
| site_id | AC4 |
| Number of Residues | 15 |
| Details | binding site for residue GM5 A 504 |
| Chain | Residue |
| A | LYS20 |
| A | HIS141 |
| A | HIS142 |
| A | PHE151 |
| A | ASP186 |
| A | HIS188 |
| A | PHE216 |
| A | ASP285 |
| A | PRO291 |
| A | TYR341 |
| A | ZN501 |
| A | HOH634 |
| B | ASP50 |
| B | ARG54 |
| B | HOH625 |
| site_id | AC5 |
| Number of Residues | 8 |
| Details | binding site for residue DMF A 505 |
| Chain | Residue |
| A | ILE38 |
| A | LEU41 |
| A | SER42 |
| A | ARG43 |
| A | HOH667 |
| B | LEU90 |
| B | ASP93 |
| B | SER94 |
| site_id | AC6 |
| Number of Residues | 5 |
| Details | binding site for residue DMF A 506 |
| Chain | Residue |
| A | TYR301 |
| A | ARG352 |
| A | GLU359 |
| A | MET366 |
| A | HOH613 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | binding site for residue DMF A 507 |
| Chain | Residue |
| A | LYS330 |
| A | VAL331 |
| A | PRO332 |
| site_id | AC8 |
| Number of Residues | 3 |
| Details | binding site for residue DMF A 508 |
| Chain | Residue |
| A | ARG12 |
| A | GLN13 |
| A | TYR377 |
| site_id | AC9 |
| Number of Residues | 5 |
| Details | binding site for residue DMF A 509 |
| Chain | Residue |
| A | TYR35 |
| A | LYS36 |
| A | MET366 |
| A | THR367 |
| A | HOH654 |
| site_id | AD1 |
| Number of Residues | 6 |
| Details | binding site for residue GOL A 510 |
| Chain | Residue |
| A | HIS189 |
| A | GLU194 |
| A | GLY220 |
| A | THR221 |
| A | PHE233 |
| A | LEU234 |
| site_id | AD2 |
| Number of Residues | 8 |
| Details | binding site for residue DMF A 511 |
| Chain | Residue |
| A | SER18 |
| A | PRO19 |
| A | LYS20 |
| A | ASP100 |
| A | PHE104 |
| A | TYR110 |
| A | PHE151 |
| A | TYR153 |
| site_id | AD3 |
| Number of Residues | 4 |
| Details | binding site for residue ZN B 501 |
| Chain | Residue |
| B | ASP186 |
| B | HIS188 |
| B | ASP285 |
| B | GM5504 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue K B 502 |
| Chain | Residue |
| B | PHE197 |
| B | SER200 |
| B | VAL203 |
| B | SER243 |
| B | HOH783 |
| site_id | AD5 |
| Number of Residues | 5 |
| Details | binding site for residue K B 503 |
| Chain | Residue |
| B | ASP184 |
| B | ASP186 |
| B | HIS188 |
| B | SER207 |
| B | VAL208 |
| site_id | AD6 |
| Number of Residues | 14 |
| Details | binding site for residue GM5 B 504 |
| Chain | Residue |
| A | ASP50 |
| A | ARG54 |
| A | HOH617 |
| B | HIS141 |
| B | HIS142 |
| B | PHE151 |
| B | ASP186 |
| B | HIS188 |
| B | PHE216 |
| B | ASP285 |
| B | PRO291 |
| B | TYR341 |
| B | ZN501 |
| B | HOH802 |
| site_id | AD7 |
| Number of Residues | 4 |
| Details | binding site for residue DMF B 505 |
| Chain | Residue |
| B | TYR7 |
| B | MET29 |
| B | ASP30 |
| B | ASN33 |
| site_id | AD8 |
| Number of Residues | 3 |
| Details | binding site for residue DMF B 506 |
| Chain | Residue |
| B | ARG12 |
| B | CYS16 |
| B | HOH605 |
| site_id | AD9 |
| Number of Residues | 6 |
| Details | binding site for residue DMF B 507 |
| Chain | Residue |
| B | TYR301 |
| B | ARG352 |
| B | LEU356 |
| B | MET366 |
| B | ILE368 |
| B | HOH602 |
| site_id | AE1 |
| Number of Residues | 6 |
| Details | binding site for residue DMF B 508 |
| Chain | Residue |
| B | TYR35 |
| B | LYS36 |
| B | MET366 |
| B | THR367 |
| B | HOH756 |
| D | THR85 |
| site_id | AE2 |
| Number of Residues | 3 |
| Details | binding site for residue DMF B 509 |
| Chain | Residue |
| B | GLU195 |
| B | TRP198 |
| D | GLU371 |
| site_id | AE3 |
| Number of Residues | 3 |
| Details | binding site for residue DMF B 510 |
| Chain | Residue |
| B | ALA61 |
| B | HIS162 |
| B | ALA196 |
| site_id | AE4 |
| Number of Residues | 4 |
| Details | binding site for residue DMF B 511 |
| Chain | Residue |
| B | LYS324 |
| B | LYS325 |
| B | SER328 |
| B | HOH746 |
| site_id | AE5 |
| Number of Residues | 6 |
| Details | binding site for residue DMF B 512 |
| Chain | Residue |
| A | ASP93 |
| A | SER94 |
| A | SER96 |
| B | TYR7 |
| B | ARG43 |
| B | HOH798 |
| site_id | AE6 |
| Number of Residues | 5 |
| Details | binding site for residue DMF B 513 |
| Chain | Residue |
| B | ILE253 |
| B | ASP257 |
| B | ASP402 |
| B | SER403 |
| B | HOH677 |
| site_id | AE7 |
| Number of Residues | 4 |
| Details | binding site for residue DMF B 514 |
| Chain | Residue |
| B | GLU131 |
| B | LYS330 |
| B | VAL331 |
| B | HOH690 |
| site_id | AE8 |
| Number of Residues | 6 |
| Details | binding site for residue GOL B 515 |
| Chain | Residue |
| B | HIS189 |
| B | GLU194 |
| B | GLY220 |
| B | THR221 |
| B | PHE233 |
| B | LEU234 |
| site_id | AE9 |
| Number of Residues | 6 |
| Details | binding site for residue GOL B 516 |
| Chain | Residue |
| B | PRO383 |
| B | HOH670 |
| C | ARG409 |
| C | SER442 |
| C | LEU443 |
| C | HOH717 |
| site_id | AF1 |
| Number of Residues | 9 |
| Details | binding site for residue GOL B 517 |
| Chain | Residue |
| B | GLN10 |
| B | TYR11 |
| B | LEU14 |
| B | PRO46 |
| B | GLN48 |
| B | GLN116 |
| B | HOH608 |
| B | HOH635 |
| B | HOH714 |
| site_id | AF2 |
| Number of Residues | 5 |
| Details | binding site for residue GOL B 518 |
| Chain | Residue |
| B | PHE62 |
| B | ARG145 |
| B | HOH614 |
| D | THR367 |
| D | ILE368 |
| site_id | AF3 |
| Number of Residues | 4 |
| Details | binding site for residue ZN C 501 |
| Chain | Residue |
| C | ASP186 |
| C | HIS188 |
| C | ASP285 |
| C | GM5504 |
| site_id | AF4 |
| Number of Residues | 5 |
| Details | binding site for residue K C 502 |
| Chain | Residue |
| C | PHE197 |
| C | SER200 |
| C | VAL203 |
| C | SER243 |
| C | HOH784 |
| site_id | AF5 |
| Number of Residues | 5 |
| Details | binding site for residue K C 503 |
| Chain | Residue |
| C | ASP184 |
| C | ASP186 |
| C | HIS188 |
| C | SER207 |
| C | VAL208 |
| site_id | AF6 |
| Number of Residues | 15 |
| Details | binding site for residue GM5 C 504 |
| Chain | Residue |
| C | LYS20 |
| C | HIS141 |
| C | HIS142 |
| C | PHE151 |
| C | ASP186 |
| C | HIS188 |
| C | PHE216 |
| C | ASP285 |
| C | PRO291 |
| C | TYR341 |
| C | ZN501 |
| C | HOH801 |
| D | ASP50 |
| D | ARG54 |
| D | HOH615 |
| site_id | AF7 |
| Number of Residues | 3 |
| Details | binding site for residue DMF C 505 |
| Chain | Residue |
| C | TYR7 |
| C | MET29 |
| C | ASP30 |
| site_id | AF8 |
| Number of Residues | 6 |
| Details | binding site for residue DMF C 506 |
| Chain | Residue |
| A | THR85 |
| C | TYR35 |
| C | LYS36 |
| C | MET366 |
| C | THR367 |
| C | HOH692 |
| site_id | AF9 |
| Number of Residues | 2 |
| Details | binding site for residue DMF C 507 |
| Chain | Residue |
| C | ARG12 |
| C | HOH606 |
| site_id | AG1 |
| Number of Residues | 5 |
| Details | binding site for residue DMF C 508 |
| Chain | Residue |
| C | LEU77 |
| C | HIS78 |
| C | GLU81 |
| C | LYS82 |
| C | LEU84 |
| site_id | AG2 |
| Number of Residues | 5 |
| Details | binding site for residue DMF C 509 |
| Chain | Residue |
| C | GLU131 |
| C | VAL132 |
| C | LYS330 |
| C | VAL331 |
| C | PRO332 |
| site_id | AG3 |
| Number of Residues | 2 |
| Details | binding site for residue DMF C 510 |
| Chain | Residue |
| C | ASP402 |
| C | HOH731 |
| site_id | AG4 |
| Number of Residues | 3 |
| Details | binding site for residue DMF C 511 |
| Chain | Residue |
| C | ARG352 |
| C | GLU359 |
| C | MET366 |
| site_id | AG5 |
| Number of Residues | 6 |
| Details | binding site for residue GOL C 512 |
| Chain | Residue |
| C | HIS189 |
| C | GLU194 |
| C | GLY220 |
| C | THR221 |
| C | PHE233 |
| C | LEU234 |
| site_id | AG6 |
| Number of Residues | 5 |
| Details | binding site for residue GOL C 513 |
| Chain | Residue |
| C | GLN48 |
| C | GLN116 |
| C | HOH602 |
| C | HOH633 |
| C | HOH747 |
| site_id | AG7 |
| Number of Residues | 4 |
| Details | binding site for residue ZN D 501 |
| Chain | Residue |
| D | ASP186 |
| D | HIS188 |
| D | ASP285 |
| D | GM5504 |
| site_id | AG8 |
| Number of Residues | 5 |
| Details | binding site for residue K D 502 |
| Chain | Residue |
| D | PHE197 |
| D | SER200 |
| D | VAL203 |
| D | SER243 |
| D | HOH766 |
| site_id | AG9 |
| Number of Residues | 5 |
| Details | binding site for residue K D 503 |
| Chain | Residue |
| D | ASP184 |
| D | ASP186 |
| D | HIS188 |
| D | SER207 |
| D | VAL208 |
| site_id | AH1 |
| Number of Residues | 13 |
| Details | binding site for residue GM5 D 504 |
| Chain | Residue |
| C | ASP50 |
| C | ARG54 |
| C | HOH616 |
| D | HIS141 |
| D | HIS142 |
| D | PHE151 |
| D | ASP186 |
| D | HIS188 |
| D | ASP285 |
| D | PRO291 |
| D | TYR341 |
| D | ZN501 |
| D | HOH793 |
| site_id | AH2 |
| Number of Residues | 2 |
| Details | binding site for residue DMF D 505 |
| Chain | Residue |
| D | TYR301 |
| D | ARG352 |
| site_id | AH3 |
| Number of Residues | 4 |
| Details | binding site for residue DMF D 506 |
| Chain | Residue |
| D | GLU131 |
| D | VAL132 |
| D | LYS330 |
| D | VAL331 |
| site_id | AH4 |
| Number of Residues | 5 |
| Details | binding site for residue DMF D 507 |
| Chain | Residue |
| A | GLU374 |
| A | HIS375 |
| A | PHE378 |
| D | SER376 |
| D | TYR377 |
| site_id | AH5 |
| Number of Residues | 6 |
| Details | binding site for residue DMF D 508 |
| Chain | Residue |
| B | THR65 |
| B | HOH604 |
| D | TYR35 |
| D | LYS36 |
| D | MET366 |
| D | THR367 |
| site_id | AH6 |
| Number of Residues | 6 |
| Details | binding site for residue DMF D 509 |
| Chain | Residue |
| D | ALA211 |
| D | TRP222 |
| D | PRO248 |
| D | GLU250 |
| D | HIS407 |
| D | HOH750 |
| site_id | AH7 |
| Number of Residues | 8 |
| Details | binding site for residue GOL D 510 |
| Chain | Residue |
| D | HIS189 |
| D | GLU194 |
| D | THR219 |
| D | GLY220 |
| D | THR221 |
| D | PHE233 |
| D | LEU234 |
| D | HOH759 |
| site_id | AH8 |
| Number of Residues | 5 |
| Details | binding site for residue GOL D 511 |
| Chain | Residue |
| D | GLN10 |
| D | GLN116 |
| D | HOH602 |
| D | HOH659 |
| D | HOH707 |
| site_id | AH9 |
| Number of Residues | 10 |
| Details | binding site for residue GOL D 512 |
| Chain | Residue |
| D | LEU74 |
| D | HIS78 |
| D | LEU84 |
| D | MET92 |
| D | LEU97 |
| D | PRO102 |
| D | GLY103 |
| D | HOH606 |
| D | HOH611 |
| D | HOH720 |
| site_id | AI1 |
| Number of Residues | 3 |
| Details | binding site for residue GOL D 513 |
| Chain | Residue |
| D | TYR7 |
| D | ARG12 |
| D | ASP30 |
| site_id | AI2 |
| Number of Residues | 5 |
| Details | binding site for residue GOL D 514 |
| Chain | Residue |
| D | ARG12 |
| D | GLN13 |
| D | ASP23 |
| D | HOH621 |
| D | HOH732 |
| site_id | AI3 |
| Number of Residues | 8 |
| Details | binding site for residue GOL D 515 |
| Chain | Residue |
| D | TYR110 |
| D | SER111 |
| D | TRP140 |
| D | PHE151 |
| D | CYS152 |
| D | TYR153 |
| D | LEU154 |
| D | HOH636 |
