PDB entry 6pff

View 6pff on RCSB PDB site
Description: Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-cyanobenzoic acid.
Class: transferase/transferase inhibitor
Keywords: Inhibitor, TS, TS-DHFR, TRANSFERASE, transferase-transferase inhibitor complex
Deposited on 2019-06-21, released 2019-10-02
The last revision prior to the SCOPe 2.08 freeze date was dated 2019-12-18, with a file datestamp of 2019-12-13.
Experiment type: XRAY
Resolution: 2.98 Å
R-factor: N/A
AEROSPACI score: 0.15 (click here for full SPACI score report)

Chains and heterogens:

  • Chain 'A':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: CHUDEA4_4460
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6pffa1, d6pffa2
  • Chain 'B':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: CHUDEA4_4460
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6pffb1, d6pffb2
  • Chain 'C':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: CHUDEA4_4460
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6pffc1, d6pffc2
  • Chain 'D':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: CHUDEA4_4460
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6pffd1, d6pffd2
  • Chain 'E':
    Compound: Bifunctional dihydrofolate reductase-thymidylate synthase
    Species: Cryptosporidium hominis [TaxId:237895]
    Gene: CHUDEA4_4460
    Database cross-references and differences (RAF-indexed): Domains in SCOPe 2.08: d6pffe1, d6pffe2
  • Heterogens: OG1, NDP, UFP, MTX, SO4, HOH

PDB Chain Sequences:

  • Chain 'A':
    Sequence, based on SEQRES records: (download) 
    >6pffA (A:)
mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
prpfpqlkfkrkveniedfkwedieligyypyptikmdmav

    Sequence, based on observed residues (ATOM records): (download) 
    >6pffA (A:)
eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqelks
iddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayre
nrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyi
wsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietl
knnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfni
asyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkven
iedfkwedieligyypyptikmdmav

  • Chain 'B':
    Sequence, based on SEQRES records: (download) 
    >6pffB (B:)
mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
prpfpqlkfkrkveniedfkwedieligyypyptikmdmav

    Sequence, based on observed residues (ATOM records): (download) 
    >6pffB (B:)
eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqelks
iddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayre
nrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyi
wsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietl
knnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfni
asyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkven
iedfkwedieligyypyptikmdmav

  • Chain 'C':
    Sequence, based on SEQRES records: (download) 
    >6pffC (C:)
mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
prpfpqlkfkrkveniedfkwedieligyypyptikmdmav

    Sequence, based on observed residues (ATOM records): (download) 
    >6pffC (C:)
eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqelks
iddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayre
nrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyi
wsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietl
knnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfni
asyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkven
iedfkwedieligyypyptikmdmav

  • Chain 'D':
    Sequence, based on SEQRES records: (download) 
    >6pffD (D:)
mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
prpfpqlkfkrkveniedfkwedieligyypyptikmdmav

    Sequence, based on observed residues (ATOM records): (download) 
    >6pffD (D:)
eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqelks
iddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayre
nrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyi
wsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietl
knnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfni
asyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkven
iedfkwedieligyypyptikmdmav

  • Chain 'E':
    Sequence, based on SEQRES records: (download) 
    >6pffE (E:)
mseknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwd
sigrrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyr
dalkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqek
ktlqncdpargqlksiddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqy
ldllsrvlengayrenrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfik
gdtngnhliekkvyiwsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddy
tgvgvdqlaklietlknnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnl
yqrscdlglgspfniasyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrt
prpfpqlkfkrkveniedfkwedieligyypyptikmdmav

    Sequence, based on observed residues (ATOM records): (download) 
    >6pffE (E:)
eknvsivvaasvlssgigingqlpwsisedlkffskitnnkcdsnkknalimgrktwdsi
grrplknriivvissslpqdeadpnvvvfrnledsienlmnddsienifvcggesiyrda
lkdnfvdriyltrvalediefdtyfpeipetflpvymsqtfctknisydfmifekqelks
iddtvdllgeifgirkmgnrhkfpkeeiyntpsirfgrehyefqyldllsrvlengayre
nrtgistysifgqmmrfdmresfpllttkkvairsifeeliwfikgdtngnhliekkvyi
wsgngskeyleriglghreendlgpiygfqwrhyngeyktmhddytgvgvdqlaklietl
knnpkdrrhiltawnpsalsqmalppchvlsqyyvtndnclscnlyqrscdlglgspfni
asyailtmmlaqvcgyepgelaifigdahiyenhltqlkeqlsrtprpfpqlkfkrkven
iedfkwedieligyypyptikmdmav