6HRQ
Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149
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 | 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 |