PDB entry 4q0e

View 4q0e on RCSB PDB site
Description: Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-L-glutamic acid.
Class: transferase/transferase inhibitor
Keywords: bifunctional enzyme, transferase, oxidoreductase, transferase-transferase inhibitor complex
Deposited on 2014-04-01, released 2014-10-15
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: 2.78 Å
R-factor: N/A
AEROSPACI score: 0.17 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: Chro.40506, TS-DHFR
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4q0ea1, d4q0ea2
  • Chain 'B':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: Chro.40506, TS-DHFR
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4q0eb1, d4q0eb2
  • Chain 'C':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: Chro.40506, TS-DHFR
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4q0ec1, d4q0ec2
  • Chain 'D':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: Chro.40506, TS-DHFR
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4q0ed1, d4q0ed2
  • Chain 'E':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: Chro.40506, TS-DHFR
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.07: d4q0ee1, d4q0ee2
  • Heterogens: NDP, UFP, 2XB, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download)
    >4q0eA (A:)
    mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
    sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
    dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
    ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
    ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
    gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
    tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
    yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
    prpfpqlkfkrkveniedfkwedieligyypyptikmdmav
    

    Sequence, based on observed residues (ATOM records): (download)
    >4q0eA (A:)
    eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
    grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
    lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqlksi
    ddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayren
    rtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyiw
    sgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietlk
    nnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfnia
    syailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkveni
    edfkwedieligyypyptikmdmav
    

  • Chain 'B':
    Sequence, based on SEQRES records: (download)
    >4q0eB (B:)
    mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
    sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
    dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
    ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
    ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
    gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
    tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
    yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
    prpfpqlkfkrkveniedfkwedieligyypyptikmdmav
    

    Sequence, based on observed residues (ATOM records): (download)
    >4q0eB (B:)
    eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
    grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
    lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqlksi
    ddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayren
    rtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyiw
    sgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietlk
    nnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfnia
    syailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkveni
    edfkwedieligyypyptikmdmav
    

  • Chain 'C':
    Sequence, based on SEQRES records: (download)
    >4q0eC (C:)
    mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
    sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
    dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
    ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
    ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
    gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
    tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
    yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
    prpfpqlkfkrkveniedfkwedieligyypyptikmdmav
    

    Sequence, based on observed residues (ATOM records): (download)
    >4q0eC (C:)
    eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
    grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
    lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqlksi
    ddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayren
    rtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyiw
    sgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietlk
    nnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfnia
    syailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkveni
    edfkwedieligyypyptikmdmav
    

  • Chain 'D':
    Sequence, based on SEQRES records: (download)
    >4q0eD (D:)
    mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
    sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
    dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
    ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
    ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
    gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
    tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
    yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
    prpfpqlkfkrkveniedfkwedieligyypyptikmdmav
    

    Sequence, based on observed residues (ATOM records): (download)
    >4q0eD (D:)
    eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
    grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
    lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqlksi
    ddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayren
    rtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyiw
    sgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietlk
    nnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfnia
    syailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkveni
    edfkwedieligyypyptikmdmav
    

  • Chain 'E':
    Sequence, based on SEQRES records: (download)
    >4q0eE (E:)
    mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
    sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
    dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
    ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
    ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
    gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
    tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
    yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
    prpfpqlkfkrkveniedfkwedieligyypyptikmdmav
    

    Sequence, based on observed residues (ATOM records): (download)
    >4q0eE (E:)
    eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
    grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
    lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqlksi
    ddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayren
    rtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyiw
    sgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietlk
    nnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfnia
    syailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkveni
    edfkwedieligyypyptikmdmav