6HTH
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5
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 | GQN504 |
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 | HOH677 |
site_id | AC4 |
Number of Residues | 12 |
Details | binding site for residue GQN A 504 |
Chain | Residue |
A | LYS20 |
A | HIS141 |
A | HIS142 |
A | GLY150 |
A | ASP186 |
A | HIS188 |
A | PHE216 |
A | ASP285 |
A | PRO291 |
A | HIS292 |
A | TYR341 |
A | ZN501 |
site_id | AC5 |
Number of Residues | 10 |
Details | binding site for residue GOL A 505 |
Chain | Residue |
A | CYS15 |
A | PHE21 |
A | ARG24 |
A | TYR25 |
A | TYR110 |
A | TRP136 |
A | GLY137 |
A | TRP140 |
A | HOH605 |
A | HOH685 |
site_id | AC6 |
Number of Residues | 8 |
Details | binding site for residue GOL A 507 |
Chain | Residue |
A | HIS189 |
A | GLU194 |
A | GLY220 |
A | THR221 |
A | ASN223 |
A | PHE233 |
A | LEU234 |
A | ASN246 |
site_id | AC7 |
Number of Residues | 6 |
Details | binding site for residue GOL A 508 |
Chain | Residue |
A | ALA34 |
A | TYR35 |
A | LYS36 |
A | PRO373 |
A | HOH610 |
A | HOH618 |
site_id | AC8 |
Number of Residues | 2 |
Details | binding site for residue DMF A 509 |
Chain | Residue |
A | LEU356 |
A | MET366 |
site_id | AC9 |
Number of Residues | 4 |
Details | binding site for residue ZN B 501 |
Chain | Residue |
B | ASP186 |
B | HIS188 |
B | ASP285 |
B | GQN504 |
site_id | AD1 |
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 | AD2 |
Number of Residues | 5 |
Details | binding site for residue K B 503 |
Chain | Residue |
B | PHE197 |
B | SER200 |
B | VAL203 |
B | SER243 |
B | HOH680 |
site_id | AD3 |
Number of Residues | 13 |
Details | binding site for residue GQN B 504 |
Chain | Residue |
A | ASP50 |
B | LYS20 |
B | HIS141 |
B | HIS142 |
B | ASP186 |
B | HIS188 |
B | PHE216 |
B | ASP285 |
B | PRO291 |
B | HIS292 |
B | GLY339 |
B | TYR341 |
B | ZN501 |
site_id | AD4 |
Number of Residues | 8 |
Details | binding site for residue GOL B 505 |
Chain | Residue |
B | GLN10 |
B | LEU14 |
B | PRO46 |
B | GLN48 |
B | ALA113 |
B | GLN116 |
B | GOL506 |
B | HOH682 |
site_id | AD5 |
Number of Residues | 10 |
Details | binding site for residue GOL B 506 |
Chain | Residue |
A | PRO213 |
A | GLY214 |
A | HOH649 |
B | LEU14 |
B | ASP109 |
B | ALA113 |
B | GLN116 |
B | GOL505 |
B | HOH606 |
B | HOH609 |
site_id | AD6 |
Number of Residues | 8 |
Details | binding site for residue GOL B 507 |
Chain | Residue |
B | TYR25 |
B | TYR110 |
B | TRP136 |
B | GLY137 |
B | TRP140 |
B | HOH604 |
B | CYS15 |
B | ARG24 |
site_id | AD7 |
Number of Residues | 7 |
Details | binding site for residue GOL B 508 |
Chain | Residue |
B | HIS189 |
B | GLU194 |
B | THR219 |
B | GLY220 |
B | THR221 |
B | PHE233 |
B | LEU234 |
site_id | AD8 |
Number of Residues | 6 |
Details | binding site for residue GOL B 509 |
Chain | Residue |
B | ALA58 |
B | ALA61 |
B | LEU119 |
B | ARG163 |
B | HOH633 |
B | HOH634 |
site_id | AD9 |
Number of Residues | 4 |
Details | binding site for residue GOL B 510 |
Chain | Residue |
B | ALA61 |
B | PHE62 |
B | ARG145 |
D | PRO370 |
site_id | AE1 |
Number of Residues | 3 |
Details | binding site for residue DMF B 511 |
Chain | Residue |
B | GLU131 |
B | LEU327 |
B | VAL331 |
site_id | AE2 |
Number of Residues | 6 |
Details | binding site for residue DMF B 512 |
Chain | Residue |
B | TYR301 |
B | ARG352 |
B | ALA355 |
B | LEU356 |
B | GLU359 |
B | MET366 |
site_id | AE3 |
Number of Residues | 6 |
Details | binding site for residue DMF B 513 |
Chain | Residue |
B | TYR35 |
B | LYS36 |
B | LYS365 |
B | MET366 |
B | THR367 |
D | THR85 |
site_id | AE4 |
Number of Residues | 4 |
Details | binding site for residue DMF B 514 |
Chain | Residue |
B | ASP388 |
B | ILE389 |
B | ASP390 |
D | ARG239 |
site_id | AE5 |
Number of Residues | 3 |
Details | binding site for residue DMF B 515 |
Chain | Residue |
B | SER376 |
B | HOH610 |
B | HOH618 |
site_id | AE6 |
Number of Residues | 6 |
Details | binding site for residue DMF B 517 |
Chain | Residue |
B | LEU249 |
B | ILE253 |
B | ASP402 |
B | SER403 |
B | ILE404 |
B | HOH643 |
site_id | AE7 |
Number of Residues | 5 |
Details | binding site for residue DMF B 518 |
Chain | Residue |
B | ALA211 |
B | THR221 |
B | PRO248 |
B | LEU249 |
B | GLU250 |
site_id | AE8 |
Number of Residues | 3 |
Details | binding site for residue DMF B 519 |
Chain | Residue |
B | TYR341 |
B | ASN342 |
B | PHE343 |
site_id | AE9 |
Number of Residues | 4 |
Details | binding site for residue ZN C 501 |
Chain | Residue |
C | ASP186 |
C | HIS188 |
C | ASP285 |
C | GQN504 |
site_id | AF1 |
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 | AF2 |
Number of Residues | 5 |
Details | binding site for residue K C 503 |
Chain | Residue |
C | PHE197 |
C | SER200 |
C | VAL203 |
C | SER243 |
C | HOH687 |
site_id | AF3 |
Number of Residues | 14 |
Details | binding site for residue GQN C 504 |
Chain | Residue |
C | LYS20 |
C | ASP100 |
C | HIS141 |
C | HIS142 |
C | ASP186 |
C | HIS188 |
C | PHE216 |
C | ASP285 |
C | PRO291 |
C | HIS292 |
C | TYR341 |
C | ZN501 |
D | ASP50 |
D | ARG54 |
site_id | AF4 |
Number of Residues | 7 |
Details | binding site for residue GOL C 505 |
Chain | Residue |
C | CYS15 |
C | ARG24 |
C | TYR25 |
C | TYR110 |
C | GLY137 |
C | TRP140 |
C | HOH605 |
site_id | AF5 |
Number of Residues | 6 |
Details | binding site for residue GOL C 506 |
Chain | Residue |
C | TYR110 |
C | SER111 |
C | TRP140 |
C | PHE151 |
C | TYR153 |
C | LEU154 |
site_id | AF6 |
Number of Residues | 4 |
Details | binding site for residue DMF C 507 |
Chain | Residue |
C | GLU131 |
C | LYS330 |
C | VAL331 |
C | PRO332 |
site_id | AF7 |
Number of Residues | 5 |
Details | binding site for residue DMF C 508 |
Chain | Residue |
C | ARG352 |
C | ALA355 |
C | LEU356 |
C | GLU359 |
C | MET366 |
site_id | AF8 |
Number of Residues | 6 |
Details | binding site for residue DMF C 509 |
Chain | Residue |
A | THR85 |
A | HOH622 |
C | LYS365 |
C | MET366 |
C | THR367 |
C | HOH695 |
site_id | AF9 |
Number of Residues | 4 |
Details | binding site for residue DMF C 510 |
Chain | Residue |
C | TYR7 |
C | ASP30 |
C | ASN33 |
C | ILE38 |
site_id | AG1 |
Number of Residues | 3 |
Details | binding site for residue DMF C 511 |
Chain | Residue |
C | ASP402 |
C | HOH625 |
C | HOH645 |
site_id | AG2 |
Number of Residues | 4 |
Details | binding site for residue ZN D 501 |
Chain | Residue |
D | ASP186 |
D | HIS188 |
D | ASP285 |
D | GQN504 |
site_id | AG3 |
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 | AG4 |
Number of Residues | 5 |
Details | binding site for residue K D 503 |
Chain | Residue |
D | PHE197 |
D | SER200 |
D | VAL203 |
D | SER243 |
D | HOH677 |
site_id | AG5 |
Number of Residues | 18 |
Details | binding site for residue GQN D 504 |
Chain | Residue |
C | ASP50 |
C | ARG54 |
D | LYS20 |
D | ASP100 |
D | HIS141 |
D | HIS142 |
D | GLY150 |
D | ASP186 |
D | HIS188 |
D | PHE216 |
D | ASP285 |
D | PRO291 |
D | HIS292 |
D | GLY339 |
D | TYR341 |
D | ZN501 |
D | HOH603 |
D | HOH700 |
site_id | AG6 |
Number of Residues | 7 |
Details | binding site for residue GOL D 505 |
Chain | Residue |
D | HIS189 |
D | GLU194 |
D | THR219 |
D | GLY220 |
D | THR221 |
D | LEU234 |
D | ASN246 |
site_id | AG7 |
Number of Residues | 5 |
Details | binding site for residue DMF D 506 |
Chain | Residue |
D | VAL132 |
D | LEU327 |
D | LYS330 |
D | VAL331 |
D | VAL361 |
site_id | AG8 |
Number of Residues | 4 |
Details | binding site for residue DMF D 507 |
Chain | Residue |
D | TYR301 |
D | ARG352 |
D | LEU356 |
D | GLU359 |
site_id | AG9 |
Number of Residues | 8 |
Details | binding site for residue DMF D 508 |
Chain | Residue |
D | TYR110 |
D | SER111 |
D | ALA114 |
D | TRP140 |
D | CYS152 |
D | TYR153 |
D | LEU154 |
D | HOH630 |
site_id | AH1 |
Number of Residues | 2 |
Details | binding site for residue DMF D 509 |
Chain | Residue |
C | GLU251 |
D | TYR56 |
site_id | AH2 |
Number of Residues | 20 |
Details | binding site for residues GOL A 506 and DMF B 516 |
Chain | Residue |
A | LEU90 |
A | ASP93 |
A | ASP93 |
A | SER94 |
A | SER94 |
A | SER96 |
A | PRO213 |
A | GLY214 |
A | HOH649 |
B | TYR7 |
B | LEU14 |
B | LEU41 |
B | ARG43 |
B | ARG43 |
B | ASP109 |
B | ALA113 |
B | GLN116 |
B | GOL505 |
B | HOH606 |
B | HOH609 |