Structure of PDB 4q0e Chain B Binding Site BS02

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: UFP
• InChI: InChI=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
• InChIKey: HFEKDTCAMMOLQP-RRKCRQDMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1C(C(OC1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
  OpenEye OEToolkits 1.5.0: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)O)O
  CACTVS 3.341: O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
  ACDLabs 10.04: FC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O
  CACTVS 3.341: O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(F)C(=O)NC2=O
• Formula: C9 H12 F N2 O8 P
• Name: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL886
• DrugBank: DB03761
• ZINC: ZINC000003875881
• PDB chain: 4q0e Chain B Residue 602

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): R257 C402 R423 S424 C425 D426 G430 N434 H464 Y466
• Binding residue (residue number reindexed from 1): R241 C386 R407 S408 C409 D410 G414 N418 H448 Y450
• Annotation score: 3

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 04:52:54 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 = 'BS02', 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='BS02', 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>