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Structure of PDB 4x47 Chain A Binding Site BS01

Receptor Information >4x47 Chain A (length=489) Species: 411470 (Mediterraneibacter gnavus ATCC 29149) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GAMADIGSNIFYAGDATKSNYFRIPSLLALDSGTVIAAADARYGGTHDAK SKINTAFAKSTDGGKTWGQPTLPLKFDDYVAKNIDWPRDSVGKNVQIQGS ASYIDPVLLEDKETHRVFLFADMMPAGIGSSNASVGSGFKEVDGKKYLKL HWKDDAAGTYDYSVRENGTIYNDTTNSATEYSVDGEYNLYKNGNAMLCKQ YDYNFEGTKLLETQTDTDVNMNVFYKDADFKVFPTTYLAMKYSDDEGETW SDLQIVSTFKPEESKFLVLGPGVGKQIANGEHAGRLIVPLYSKSSAELGF MYSDDHGNNWTYVEADQNTGGATAEAQIVEMPDGSLKTYLRTGSGYIAQV MSTDGGETWSERVPLTEIATTGYGTQLSVINYSQPVDGKPAILLSAPNAT NGRKNGKIWIGLISETGNSGKDKYSVDWKYCYSVDTPQMGYSYSCLTELP DGEIGLLYEKYDSWSRNELHLKNILKYERFNIDELKVQP

Ligand information Ligand ID DAN InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1 InChIKey JINJZWSZQKHCIP-UFGQHTETSA-N SMILES Software SMILES ACDLabs 10.04 O=C(O)C=1OC(C(O)C(O)CO)C(NC(=O)C)C(O)C=1 OpenEye OEToolkits 1.5.0 CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)O OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O CACTVS 3.341 CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O CACTVS 3.341 CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CO)C(O)=O Formula C11 H17 N O8 Name 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID; Neu5Ac2en ChEMBL CHEMBL96712 DrugBank DB03991 ZINC ZINC000004096465 PDB chain 4x47 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4x47 Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation. Resolution 2.0 Å Binding residue (original residue number in PDB) R257 D282 D339 T557 R575 R637 Y677 W698 Binding residue (residue number reindexed from 1) R23 D48 D105 T323 R341 R403 Y443 W464 Annotation score 1 Binding affinity MOAD: ic50=1.41mM PDBbind-CN: -logKd/Ki=2.85,IC50=1.41mM

Gene Ontology --> -->

UnboundLocalError

Python 3.6.8: /usr/bin/python3 Wed May 21 23:26:03 2025

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>()

1701     title=pdb2title(pdbid)

1702     if bs.startswith("BS"):

=> 1703         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

1704     else:

1705         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4x47', asym_id = 'A', bs = 'BS01', title = 'Discovery of intramolecular trans-sialidases in ... suggests novel mechanisms of mucosal adaptation.'

/var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4x47', asym_id='A', bs='BS01', title='Discovery of intramolecular trans-sialidases in ... suggests novel mechanisms of mucosal adaptation.')

1326         display_ec(ec,csaOrig,csaRenu)

1327     if go:

=> 1328         display_go(go,uniprot,pdbid,asym_id)

1329     return pubmed,uniprot

1330

global display_go = <function display_go>, go = '0004308', uniprot = '', pdbid = '4x47', asym_id = 'A'

/var/www/html/BioLiP/pdb.cgi in display_go(go='0004308', uniprot='', pdbid='4x47', asym_id='A')

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

485           ).replace("$namespace",namespace

=>  486           ).replace("$uniprot",u

487         ))

488         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>