PDB entry 4o5t

View 4o5t on RCSB PDB site
Description: Crystal structure of Diels-Alderase CE20 in complex with a product analog
Class: De Novo Protein, Hydrolase
Keywords: protein engineering, computer-aided design, Diels-Alder reaction, enzyme design, directed evolution, substrate specificity, beta-propeller, helix-loop-helix, de novo protein, artificial catalyst, Diels-Alderase, catalyst for cycloaddition, Hydrolase, enzyme-product analog complex'
Deposited on 2013-12-20, released 2014-06-04
The last revision prior to the SCOPe 2.07 freeze date was dated 2017-11-22, with a file datestamp of 2017-11-17.
Experiment type: XRAY
Resolution: 2.9 Å
R-factor: N/A
AEROSPACI score: 0.15 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Diisopropyl-fluorophosphatase
    Species: Loligo vulgaris [TaxId:6622]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q7SIG4
      • engineered mutation (12)
      • engineered mutation (20)
      • engineered mutation (32)
      • see remark 999 (35-49)
      • see remark 999 (53-57)
      • engineered mutation (62)
      • engineered mutation (84)
      • engineered mutation (86)
      • engineered mutation (120)
      • engineered mutation (127)
      • engineered mutation (132-133)
      • engineered mutation (150)
      • engineered mutation (156)
      • engineered mutation (158)
      • engineered mutation (160-161)
      • engineered mutation (185)
      • engineered mutation (187)
      • engineered mutation (207)
      • engineered mutation (222)
      • engineered mutation (237)
      • engineered mutation (241)
      • engineered mutation (244)
      • engineered mutation (283)
      • engineered mutation (300)
      • engineered mutation (321)
    Domains in SCOPe 2.07: d4o5ta_
  • Chain 'B':
    Compound: Diisopropyl-fluorophosphatase
    Species: Loligo vulgaris [TaxId:6622]
    Database cross-references and differences (RAF-indexed):
    • Uniprot Q7SIG4 (Start-326)
      • engineered mutation (12)
      • engineered mutation (20)
      • engineered mutation (32)
      • see remark 999 (35-51)
      • see remark 999 (55-57)
      • engineered mutation (62)
      • engineered mutation (84)
      • engineered mutation (86)
      • engineered mutation (120)
      • engineered mutation (127)
      • engineered mutation (132-133)
      • engineered mutation (150)
      • engineered mutation (156)
      • engineered mutation (158)
      • engineered mutation (160-161)
      • engineered mutation (185)
      • engineered mutation (187)
      • engineered mutation (207)
      • engineered mutation (222)
      • engineered mutation (237)
      • engineered mutation (241)
      • engineered mutation (244)
      • engineered mutation (283)
      • engineered mutation (300)
      • engineered mutation (321)
      • expression tag (327-329)
    Domains in SCOPe 2.07: d4o5tb1, d4o5tb2
  • Heterogens: XDA, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >4o5tA (A:)
meipvieplftkmtedipgatgpvfdkngdfyvvasplsealinanslaeayearsdage
ilhidlktgkktvickpevngyggspigcqcdrdanqlfvadmrlgllvvqtdgtfeeia
nkdsegrcmqgcaycafdyegnlwitapaggvapadftislrekfgsiycfttdgqmiqv
dtafqcpagiavrhmndgrpyqlivaeqptkklwsydikgpanienkkvwghipgthkgg
aagmvfdednnllvanwgsshievfgpdggqpkmrircpfekpanlhfkpqtktifvteh
dnnavwkfewqrngkkqycetskfgifgslehhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4o5tA (A:)
ipvieplftkmtedipgatgpvfdkngdfyvvasplsealinanslaearsdageilhid
lktgkktvickpevngyggspigcqcdrdanqlfvadmrlgllvvqtdgtfeeiankdse
grcmqgcaycafdyegnlwitapaggvapadftislrekfgsiycfttdgqmiqvdtafq
cpagiavrhmndgrpyqlivaeqptkklwsydikgpanienkkvwghipgthkggaagmv
fdednnllvanwgsshievfgpdggqpkmrircpfekpanlhfkpqtktifvtehdnnav
wkfewqrngkkqycetskf

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >4o5tB (B:)
meipvieplftkmtedipgatgpvfdkngdfyvvasplsealinanslaeayearsdage
ilhidlktgkktvickpevngyggspigcqcdrdanqlfvadmrlgllvvqtdgtfeeia
nkdsegrcmqgcaycafdyegnlwitapaggvapadftislrekfgsiycfttdgqmiqv
dtafqcpagiavrhmndgrpyqlivaeqptkklwsydikgpanienkkvwghipgthkgg
aagmvfdednnllvanwgsshievfgpdggqpkmrircpfekpanlhfkpqtktifvteh
dnnavwkfewqrngkkqycetskfgifgslehhhhhh

    Sequence, based on observed residues (ATOM records): (download) 
    >4o5tB (B:)
eipvieplftkmtedipgatgpvfdkngdfyvvasplsealinanslaeaysdageilhi
dlktgkktvickpevngyggspigcqcdrdanqlfvadmrlgllvvqtdgtfeeiankds
egrcmqgcaycafdyegnlwitapaggvapadftislrekfgsiycfttdgqmiqvdtaf
qcpagiavrhmndgrpyqlivaeqptkklwsydikgpanienkkvwghipgthkggaagm
vfdednnllvanwgsshievfgpdggqpkmrircpfekpanlhfkpqtktifvtehdnna
vwkfewqrngkkqycetskfgifgsl