Structure of PDB 6pfa Chain B Binding Site BS04

Receptor Information
>6pfa Chain B (length=506) Species: 237895 (Cryptosporidium hominis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQELKSIDDTVDLLGEIFGIRKMGNR
HKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSI
FGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYI
WSGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVGV
DQLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDNC
LSCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAHI
YENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPTI
KMDMAV
Ligand information
Ligand IDOF4
InChIInChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKeyBBGUOTHUKQSSGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1
ACDLabs 12.01c1cc(ccc1C(NCc2ccccc2C(O)=O)=O)Cc3c4c(nc3)N=C(NC4=O)N
FormulaC22 H19 N5 O4
Name2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid
ChEMBLCHEMBL4570248
DrugBank
ZINC
PDB chain6pfa Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pfa Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors.
Resolution2.79 Å
Binding residue
(original residue number in PDB)		A287 I315 N319 L429 G430 M519
Binding residue
(residue number reindexed from 1)		A272 I300 N304 L414 G415 M504
Annotation score1
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 E279 W301 Y327 C387 R408 D411
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:6pfa, PDBe:6pfa, PDBj:6pfa
PDBsum6pfa
PubMed31536894
UniProtA0A0S4TER9

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