PDB entry 5a2s

View 5a2s on RCSB PDB site
Description: Potent, selective and CNS-penetrant tetrasubstituted cyclopropane class IIa histone deacetylase (HDAC) inhibitors
Class: hydrolase
Keywords: hydrolase, class iia hdac inhibitors, hydroxamic acid, cns exposure, tetrasubstituted cyclopropane, cyclopropanation, huntington's disease
Deposited on 2015-05-22, released 2016-02-10
The last revision prior to the SCOPe 2.08 freeze date was dated 2016-02-10, with a file datestamp of 2016-02-05.
Experiment type: XRAY
Resolution: 2.65 Å
R-factor: N/A
AEROSPACI score: 0.18 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Histone deacetylase 4
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56524
      • engineered mutation (83)
    Domains in SCOPe 2.08: d5a2sa_
  • Chain 'B':
    Compound: Histone deacetylase 4
    Species: Homo sapiens [TaxId:9606]
    Database cross-references and differences (RAF-indexed):
    • Uniprot P56524
      • engineered mutation (83)
    Domains in SCOPe 2.08: d5a2sb_
  • Heterogens: OTF, ZN, NA, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >5a2sA (A:)
mgstkprfttglvydtlmlkhqctcgsssshpehagriqsiwsrlqetglrgkcecirgr
katleelqtvhseahtllygtnpanrqkldskkllgslasvfvrlpcggvgvdsdtiwne
vhsagaarlavgcvvelvfkvatgelkngfavvrppghhaeestpmgfcyfnsvavaakl
lqqrlsvskilivdwdvhhgngtqqafysdpsvlymslhryddgnffpgsgapdevgtgp
gvgfnvnmaftggldppmgdaeylaafrtvvmpiasefapdvvlvssgfdaveghptplg
gynlsarcfgyltkqlmglaggrivlalegghdltaicdaseacvsallgneldplpekv
lqqrpnanavrsmekvmeihskywrclqrhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >5a2sA (A:)
ttglvydtlmlkhqctcgsssshpehagriqsiwsrlqetglrgkcecirgrkatleelq
tvhseahtllygtnpanrqkldskkllgslasvfvrlpcggvgvdsdtiwnevhsagaar
lavgcvvelvfkvatgelkngfavvrppghhaeestpmgfcyfnsvavaakllqqrlsvs
kilivdwdvhhgngtqqafysdpsvlymslhryddgnffpgsgapdevgtgpgvgfnvnm
aftggldppmgdaeylaafrtvvmpiasefapdvvlvssgfdaveghptplggynlsarc
fgyltkqlmglaggrivlalegghdltaicdaseacvsallgneldplpekvlqqrpnan
avrsmekvmeihskywrclq

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >5a2sB (B:)
mgstkprfttglvydtlmlkhqctcgsssshpehagriqsiwsrlqetglrgkcecirgr
katleelqtvhseahtllygtnpanrqkldskkllgslasvfvrlpcggvgvdsdtiwne
vhsagaarlavgcvvelvfkvatgelkngfavvrppghhaeestpmgfcyfnsvavaakl
lqqrlsvskilivdwdvhhgngtqqafysdpsvlymslhryddgnffpgsgapdevgtgp
gvgfnvnmaftggldppmgdaeylaafrtvvmpiasefapdvvlvssgfdaveghptplg
gynlsarcfgyltkqlmglaggrivlalegghdltaicdaseacvsallgneldplpekv
lqqrpnanavrsmekvmeihskywrclqrhhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >5a2sB (B:)
ttglvydtlmlkhqctcgsssshpehagriqsiwsrlqetglrgkcecirgrkatleelq
tvhseahtllygtnpanrqkldskkllgslasvfvrlpcggvgvdsdtiwnevhsagaar
lavgcvvelvfkvatgelkngfavvrppghhaeestpmgfcyfnsvavaakllqqrlsvs
kilivdwdvhhgngtqqafysdpsvlymslhryddgnffpgsgapdevgtgpgvgfnvnm
aftggldppmgdaeylaafrtvvmpiasefapdvvlvssgfdaveghptplggynlsarc
fgyltkqlmglaggrivlalegghdltaicdaseacvsallgneldplpekvlqqrpnan
avrsmekvmeihskywrclq