Structure of PDB 4x6k Chain A Binding Site BS01

Receptor Information
>4x6k Chain A (length=485) Species: 1073375 (Mediterraneibacter gnavus CC55_001C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADISNIFYAGDATKSNYFRIPSLLALDSGTVIAAADARYGGTHDAKSKIN
TAFAKSTDGGKTWGQPTLPLKFDDYVAKNIDWPRDSVGKNVQIQGSASYI
DPVLLEDKETHRVFLFADMMPAGIGSSNASVGSGFKEVDGKKYLKLHWKD
DAAGTYDYSVRENGTIYNDTTNSATEYSVDGEYNLYKNGNAMLCKQYDYN
FEGTKLLETQTDTDVNMNVFYKDADFKVFPTTYLAMKYSDDEGETWSDLQ
IVSTFKPEESKFLVLGPGVGKQIANGEHAGRLIVPLYSKSSAELGFMYSD
DHGNNWTYVEADQNTGGATAEAQIVEMPDGSLKTYLRTGSGYIAQVMSTD
GGETWSERVPLTEIATTGYGTQLSVINYSQPVDGKPAILLSAPNATNGRK
NGKIWIGLISETGNSGKDKYSVDWKYCYSVDTPQMGYSYSCLTELPDGEI
GLLYEKYDSWSRNELHLKNILKYERFNIDELKVQP
Ligand information
Ligand ID3XR
InChIInChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/p+1/t4-,5-,6-,7+/m0/s1
InChIKeyDQTKLICLJUKNCG-ZTYPAOSTSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H]1[NH2+]C[C@@H]([C@H](O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@H]([C@H](C[NH2+]1)C(=O)O)O)O
CACTVS 3.385CC(=O)N[CH]1[NH2+]C[CH]([CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(C[NH2+]1)C(=O)O)O)O
ACDLabs 12.01O=C(NC1[NH2+]CC(C(=O)O)C(O)C1O)C
FormulaC8 H15 N2 O5
Name(2S,3R,4S,5S)-2-(acetylamino)-5-carboxy-3,4-dihydroxypiperidinium
ChEMBL
DrugBank
ZINC
PDB chain4x6k Chain A Residue 802 [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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PDB4x6k Discovery of intramolecular trans-sialidases in human gut microbiota suggests novel mechanisms of mucosal adaptation.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		R257 D282 I338 D339 R575 R637 Y677
Binding residue
(residue number reindexed from 1)		R19 D44 I100 D101 R337 R399 Y439
Annotation score1
Binding affinityMOAD: ic50=0.00487mM
PDBbind-CN: -logKd/Ki=5.31,IC50=4.87uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 17:44:11 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 = '4x6k', 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='4x6k', 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 = '4x6k', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004308', uniprot='', pdbid='4x6k', 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>