Structure of PDB 6ojs Chain B Binding Site BS03

Receptor Information

>6ojs Chain B (length=508) Species: 237895 (Cryptosporidium hominis)

EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQEKKLKSIDDTVDLLGEIFGIRKMG
NRHKFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTY
SIFGQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKV
YIWSGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGV
GVDQLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTND
NCLSCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDA
HIYENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYP
TIKMDMAV

Ligand information

• Ligand ID: D96
• InChI: InChI=1S/C19H19N5O6/c20-19-23-15-14(17(28)24-19)11(8-21-15)7-9-1-3-10(4-2-9)16(27)22-12(18(29)30)5-6-13(25)26/h1-4,8,12H,5-7H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t12-/m1/s1
• InChIKey: VDHBMZRBPMTLGE-GFCCVEGCSA-N
• SMILES:
  CACTVS 3.385: NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c2C(=O)N1
  ACDLabs 12.01: N=2c1ncc(c1C(NC=2N)=O)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O
  CACTVS 3.385: NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2C(=O)N1
  OpenEye OEToolkits 2.0.7: c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
• Formula: C19 H19 N5 O6
• Name: N-{4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}-D-glutamic acid
• PDB chain: 6ojs Chain B Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ojs Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase.
• Resolution: 3.214 Å
• Binding residue (original residue number in PDB): I315 L429 G430 M519
• Binding residue (residue number reindexed from 1): I302 L416 G417 M506
• Annotation score: 2

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 E281 W303 Y329 C389 R410 D413
• 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

External links

• PDB: RCSB:6ojs, PDBe:6ojs, PDBj:6ojs
• PDBsum: 6ojs
• PubMed: 31172516
• UniProt: A0A0S4TER9