Structure of PDB 7qef Chain A Binding Site BS01

Receptor Information

>7qef Chain A (length=731) Species: 32630 (synthetic construct)

EQPELEARVKEIIEVDGYQFRDLNDNGELDPYEDWRLPTPERVADLVGQM
SLVEKSGLMLINTLNAACFGVLPAQADNYINTQHMHRFVFRNVVDVRAEG
VECTGTGTPVVSPAEAATFTNAVQEMSEATRLGIPSLFKSNARNHIDPAG
AFSAFPKEAGIAAAALGEQARRTGEATTGDMSVVADFADVMGEEWASIGL
RGMYGYMADLSTEPRWYRTHETFTEDAYLAAEIMETLVQTLQGEELTDNG
LALSPQTRVALTLKHFPGGGPQELGLDPHYAFGKAQVYPAGRFEEHFLPF
QAAIDAGVSSIMPYYGVPVDVPVVGGEPGETYPHTGFAFSDSIVNGLLRD
QLGFTGYVNSATGIINDRAWGLEGNTVPERVAAAINGGTDTLSGFSDVSV
ITDLYEADLISEERIDLAAERLLEPLFDMGLFENPYVDPDVATATVGADD
HRAVGLDLQRKSLVLLQNEETDEGPVLPLKEGGDVYILGDFTEETVESYG
YEVTNGNVAEGEERPSAAGSDYVLISMTAKTNAGDYVSDDPSLGLNPDHG
TNPSVIIGDDGEPLPGLDGQSLWGAADVCVHKEGHEENPSCTDNRLRFGG
AYPWESSILDFTGMEAAESWEVVPSLETIQEVMAEVEDPSKVILHVYFRQ
PYVLDEESGLRDAGAILAGFGMTDTALMDVLTGAYAPQGKLPFALAGTRE
AIIEQDSDRPGYDETEDGALYPFGYGLTYED

Ligand information

• Ligand ID: C3G
• InChI: InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
• InChIKey: QSUILVWOWLUOEU-GOVZDWNOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)C(=O)O)O)O)O
  CACTVS 3.385: O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
  OpenEye OEToolkits 2.0.6: c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc(cc2)[N+]([O-])=O
  ACDLabs 12.01: C(=O)(O)C1C(C(C(C(O1)Oc2ccc([N+](=O)[O-])cc2)O)O)O
• Formula: C12 H13 N O9
• Name: 4-nitrophenyl beta-D-glucopyranosiduronic acid;
  4-nitrophenyl beta-D-glucosiduronic acid;
  4-nitrophenyl D-glucosiduronic acid;
  4-nitrophenyl glucosiduronic acid
• ChEMBL: CHEMBL495244
• ZINC: ZINC000004027679
• PDB chain: 7qef Chain A Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qef Functional metagenomic screening identifies an unexpected beta-glucuronidase.
• Resolution: 2.41 Å
• Binding residue (original residue number in PDB): R136 N186 Y258 R272 K318 H319 H333 Y369 T416 F652
• Binding residue (residue number reindexed from 1): R91 N141 Y204 R218 K264 H265 H279 Y315 T362 F598
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun Dec 1 08:47:45 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 = '7qef', asym_id = 'A', bs = 'BS01', title = 'Functional metagenomic screening identifies an unexpected beta-glucuronidase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7qef', asym_id='A', 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 = '7qef', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004553,0005975', uniprot='', pdbid='7qef', asym_id='A')

    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>