Structure of PDB 7qea Chain B Binding Site BS01

Receptor Information

>7qea Chain B (length=739) Species: 32630 (synthetic construct)

EQPELEARVKEIIEVDGYQFRDLNDNGELDPYEDWRLPTPERVADLVGQM
SLVEKSGLMLINTLNAACDPQTGEFGVLPAQADNYINTQHMHRFVFRNVV
DVRAEGVECTGTGTPVVSPAEAATFTNAVQEMSEATRLGIPSLFKSNARN
HIDPAAGAFSAFPKEAGIAAAALGEQARRTGEATTGDMSVVADFADVMGE
EWASIGLRGMYGYMADLSTEPRWYRTHETFTEDAYLAAEIMETLVQTLQG
EELTDNGLALSPQTRVALTLKHFPGGGPQELGLDPHYAFGKAQVYPAGRF
EEHFLPFQAAIDAGVSSIMPYYGVPVDVPVVGGEPGETYPHTGFAFSDSI
VNGLLRDQLGFTGYVNSATGIINDRAWGLEGNTVPERVAAAINGGTDTLS
GFSDVSVITDLYEADLISEERIDLAAERLLEPLFDMGLFENPYVDPDVAT
ATVGADDHRAVGLDLQRKSLVLLQNEETDEGPVLPLKEGGDVYILGDFTE
ETVESYGYEVTNGNVAEGEERPSAAGSDYVLISMTAKTNAGDYVSDDPSL
GLNPDHGTNPSVIIGDDGEPLPGLDGQSLWGAADVCVHKEGHEENPSCTD
NRLRFGGAYPWESSILDFTGMEAAESWEVVPSLETIQEVMAEVEDPSKVI
LHVYFRQPYVLDEESGLRDAGAILAGFGMTDTALMDVLTGAYAPQGKLPF
ALAGTREAIIEQDSDRPGYDETEDGALYPFGYGLTYEDD

Ligand information

• Ligand ID: B9I
• InChI: InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26+/m0/s1
• InChIKey: RSSKCAKCONQQRX-MDPQNUMESA-N
• SMILES:
  CACTVS 3.385: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C@@]35OC(=O)c6ccccc56)c2
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)OC6C(C(C(C(O6)C(=O)O)O)O)O)O
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)C(=O)O[C@@]23c4ccc(cc4Oc5c3ccc(c5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C]35OC(=O)c6ccccc56)c2
• Formula: C26 H20 O11
• Name: (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid
• ZINC: ZINC000118306139
• PDB chain: 7qea Chain B Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qea Functional metagenomic screening identifies an unexpected beta-glucuronidase.
• Resolution: 2.28 Å
• Binding residue (original residue number in PDB): R136 N186 Y258 R272 K318 H319 H333 Y369 T416 R651 F652
• Binding residue (residue number reindexed from 1): R97 N147 Y211 R225 K271 H272 H286 Y322 T369 R604 F605
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun Dec 1 08:51:35 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 = '7qea', asym_id = 'B', bs = 'BS01', title = 'Functional metagenomic screening identifies an unexpected beta-glucuronidase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7qea', asym_id='B', bs='BS01', title='Functional metagenomic screening identifies an unexpected beta-glucuronidase.')

   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 = '0004553,0005975', uniprot = '', pdbid = '7qea', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004553,0005975', uniprot='', pdbid='7qea', 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>