Structure of PDB 4q0e Chain B Binding Site BS03

Receptor Information

>4q0e Chain B (length=505) Species: 237895 (Cryptosporidium hominis)

EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQLKSIDDTVDLLGEIFGIRKMGNRH
KFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIF
GQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIW
SGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVGVD
QLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDNCL
SCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAHIY
ENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPTIK
MDMAV

Ligand information

• Ligand ID: 2XB
• 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-/m0/s1
• InChIKey: VDHBMZRBPMTLGE-LBPRGKRZSA-N
• SMILES:
  CACTVS 3.385: Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)c[nH]c2n1
  ACDLabs 12.01: O=C(O)C(NC(=O)c1ccc(cc1)Cc3c2c(nc(nc2O)N)nc3)CCC(=O)O
  OpenEye OEToolkits 1.7.6: c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
  CACTVS 3.385: Nc1nc(O)c2c(Cc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2n1
  OpenEye OEToolkits 1.7.6: c1cc(ccc1Cc2c[nH]c3c2c(nc(n3)N)O)C(=O)NC(CCC(=O)O)C(=O)O
• Formula: C19 H19 N5 O6
• Name: N-{4-[(2-amino-4-hydroxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl}-L-glutamic acid
• ChEMBL: CHEMBL2426247
• ZINC: ZINC000038262552
• PDB chain: 4q0e Chain B Residue 603

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q0e Structural studies provide clues for analog design of specific inhibitors of Cryptosporidium hominis thymidylate synthase-dihydrofolate reductase.
• Resolution: 2.78 Å
• Binding residue (original residue number in PDB): I315 N319 L429 G430 F433 Y466 M519
• Binding residue (residue number reindexed from 1): I299 N303 L413 G414 F417 Y450 M503
• Annotation score: 2

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 04:47:42 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()

   1435     title=pdb2title(pdbid)

   1436     if bs.startswith("BS"):

=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

   1438     else:

   1439         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4q0e', asym_id = 'B', bs = 'BS03', title = 'Structural studies provide clues for analog desi...is thymidylate synthase-dihydrofolate reductase. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4q0e', asym_id='B', bs='BS03', title='Structural studies provide clues for analog desi...is thymidylate synthase-dihydrofolate reductase. ')

   1295         display_ec(ec,csaOrig,csaRenu)

   1296     if go:

=> 1297         display_go(go,uniprot,pdbid,asym_id)

   1298     return pubmed,uniprot

   1299 

global display_go = <function display_go>, go = '0004146,0004799,0006231,0006730,0016741,0046654', uniprot = '', pdbid = '4q0e', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0004799,0006231,0006730,0016741,0046654', uniprot='', pdbid='4q0e', asym_id='B')

    480         '''.replace("$namespace_link",namespace_link

    481           ).replace("$namespace",namespace

=>  482           ).replace("$uniprot",u

    483         ))

    484         for l,(term,name) in enumerate(go2aspect[Aspect]):

u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>