Structure of PDB 6pfi Chain B Binding Site BS03

Receptor Information
>6pfi Chain B (length=507) Species: 237895 (Cryptosporidium hominis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQEKLKSIDDTVDLLGEIFGIRKMGN
RHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYS
IFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVY
IWSGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVG
VDQLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDN
CLSCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAH
IYENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPT
IKMDMAV
Ligand information
Ligand IDUFP
InChIInChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
InChIKeyHFEKDTCAMMOLQP-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
CACTVS 3.341O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
ACDLabs 10.04FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
CACTVS 3.341O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
FormulaC9 H12 F N2 O8 P
Name5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL886
DrugBankDB03761
ZINCZINC000003875881
PDB chain6pfi Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6pfi Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		R257 C402 Q422 R423 S424 C425 D426 N434 H464 Y466
Binding residue
(residue number reindexed from 1)		R243 C388 Q408 R409 S410 C411 D412 N420 H450 Y452
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L25 D32 E294 W316 Y342 C402 R423 D426
Catalytic site (residue number reindexed from 1) L23 D30 E280 W302 Y328 C388 R409 D412
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pfi, PDBe:6pfi, PDBj:6pfi
PDBsum6pfi
PubMed31536894
UniProtA0A0S4TER9

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