PDB entry 4n5d

View 4n5d on RCSB PDB site
Description: Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1
Class: hydrolase/hydrolase inhibitor
Keywords: procaspse-6, caspase-6 zymogen, allosteric, Structure Based Drug Design, cysteine protease, hydrolase-hydrolase inhibitor complex
Deposited on 2013-10-09, released 2013-12-18
The last revision prior to the SCOPe 2.08 freeze date was dated 2014-01-22, with a file datestamp of 2014-01-17.
Experiment type: XRAY
Resolution: 2.06 Å
R-factor: 0.171
AEROSPACI score: 0.38 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Caspase-6
    Species: Homo sapiens [TaxId:9606]
    Gene: CASP6, MCH2, procaspase-6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P55212
      • engineered mutation (142)
    Domains in SCOPe 2.08: d4n5da_
  • Chain 'B':
    Compound: Caspase-6
    Species: Homo sapiens [TaxId:9606]
    Gene: CASP6, MCH2, procaspase-6
    Database cross-references and differences (RAF-indexed):
    • Uniprot P55212
      • engineered mutation (142)
    Domains in SCOPe 2.08: d4n5db_
  • Heterogens: 2FQ, PO4, MPD, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4n5dA (A:)
mgsafykremfdpaekykmdhrrrgialifnherffwhltlperrgtcadrdnltrrfsd
lgfevkcfndlkaeelllkihevstvshadadcfvcvflshgegnhiyaydakieiqtlt
glfkgdkchslvgkpkifiiqaargnqhdvpvipldvvdnqtekldtnitevdaasvytl
pagadflmcysvaegyyshretvngswyiqdlcemlgkygssleftelltlvnrkvsqrr
vdfckdpsaigkkqvpcfasmltkklhffpksngnshhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4n5dA (A:)
fykremfdpaekykmdhrrrgialifnherffwhltlperrgtcadrdnltrrfsdlgfe
vkcfndlkaeelllkihevstvshadadcfvcvflshgegnhiyaydakieiqtltglfk
gdkchslvgkpkifiiqaargnqhdvpvipdtnitevdaasvytlpagadflmcysvaeg
yyshretvngswyiqdlcemlgkygssleftelltlvnrkvsqrrvdfckdpsaigkkqv
pcfasmltkklhffpks

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4n5dB (B:)
mgsafykremfdpaekykmdhrrrgialifnherffwhltlperrgtcadrdnltrrfsd
lgfevkcfndlkaeelllkihevstvshadadcfvcvflshgegnhiyaydakieiqtlt
glfkgdkchslvgkpkifiiqaargnqhdvpvipldvvdnqtekldtnitevdaasvytl
pagadflmcysvaegyyshretvngswyiqdlcemlgkygssleftelltlvnrkvsqrr
vdfckdpsaigkkqvpcfasmltkklhffpksngnshhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4n5dB (B:)
mfdpaekykmdhrrrgialifnherffwhltlperrgtcadrdnltrrfsdlgfevkcfn
dlkaeelllkihevstvshadadcfvcvflshgegnhiyaydakieiqtltglfkgdkch
slvgkpkifiiqaargnqtnitevdaasvytlpagadflmcysvaegyyshretvngswy
iqdlcemlgkygssleftelltlvnrkvsqrrvdfckdpsaigkkqvpcfasmltkklhf
fpk