Structure of PDB 4x49 Chain A Binding Site BS01

Receptor Information
>4x49 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 IDG39
InChIInChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKeyNENPYTRHICXVCS-YNEHKIRRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)O
OpenEye OEToolkits 1.7.0CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
CACTVS 3.370CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O
CACTVS 3.370CCC(CC)O[CH]1C=C(C[CH](N)[CH]1NC(C)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(OC(CC)CC)C(NC(=O)C)C(N)C1
FormulaC14 H24 N2 O4
Name(3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid;
Oseltamivir carboxylate
ChEMBLCHEMBL674
DrugBankDB02600
ZINCZINC000003929509
PDB chain4x49 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4x49 Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		R257 D282 D339 S364 R575 R637 Y677 W698
Binding residue
(residue number reindexed from 1)		R23 D48 D105 S130 R341 R403 Y443 W464
Annotation score1
Binding affinityMOAD: ic50=0.0296mM
PDBbind-CN: -logKd/Ki=4.53,IC50=29.6uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 17:35:28 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 = '4x49', 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='4x49', asym_id='A', bs='BS01', title='Discovery of intramolecular trans-sialidases in ... suggests novel mechanisms of mucosal adaptation.')
   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 = '0004308', uniprot = '', pdbid = '4x49', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004308', uniprot='', pdbid='4x49', 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>