Structure of PDB 4ky8 Chain B Binding Site BS05

Receptor Information

>4ky8 Chain B (length=505) Species: 237895 (Cryptosporidium hominis)

EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQLKSIDDTVDLLGEIFGIRKMGNRH
KFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIF
GQMMRFDMRESFPLLTTKKVAIRSIFEELIWFIKGDTNGNHLIEKKVYIW
SGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVGVD
QLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDNCL
SCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAHIY
ENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPTIK
MDMAV

Ligand information

• Ligand ID: 1UF
• InChI: InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
• InChIKey: DTVBRZFMWHDIOO-NSHDSACASA-N
• SMILES:
  CACTVS 3.370: Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  ACDLabs 12.01: O=C(O)C(NC(=O)c3ccc(Sc1c(nc2N=C(N)NC(=O)c12)C)cc3Cl)CCC(=O)O
  CACTVS 3.370: Cc1[nH]c2N=C(N)NC(=O)c2c1Sc3ccc(c(Cl)c3)C(=O)N[CH](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: Cc1c(c2c([nH]1)N=C(NC2=O)N)Sc3ccc(c(c3)Cl)C(=O)NC(CCC(=O)O)C(=O)O
• Formula: C19 H18 Cl N5 O6 S
• Name: N-{4-[(2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-chlorobenzoyl}-L-glutamic acid
• ChEMBL: CHEMBL224868
• ZINC: ZINC000013586664
• PDB chain: 4ky8 Chain B Residue 604

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ky8 Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.
• Resolution: 3.084 Å
• Binding residue (original residue number in PDB): A287 I315 W316 N319 L429 G430 F433 Y466 M519 A520
• Binding residue (residue number reindexed from 1): A271 I299 W300 N303 L413 G414 F417 Y450 M503 A504
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Wed Dec 18 16:03:36 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 = '4ky8', asym_id = 'B', bs = 'BS05', title = 'Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4ky8', asym_id='B', bs='BS05', title='Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors.')

   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 = '4ky8', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0004799,0006231,0006730,0016741,0046654', uniprot='', pdbid='4ky8', 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>