Structure of PDB 4mug Chain A Binding Site BS01

Receptor Information
>4mug Chain A (length=287) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAF
TPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRP
DRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYL
DPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLEL
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand ID2DK
InChIInChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)
InChIKeyBNCOTZAAIISTRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)N3CCOCC3
ACDLabs 12.01O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)N3CCOCC3
FormulaC16 H19 N3 O7 S
Name{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
ChEMBL
DrugBank
ZINCZINC000098208132
PDB chain4mug Chain A Residue 405 [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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PDB4mug Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H44 G46 H47 Y82 K160 D161 Q164 V187 S196 R198
Binding residue
(residue number reindexed from 1)		H42 G44 H45 Y80 K158 D159 Q162 V185 S194 R196
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 05:38:26 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 = '4mug', asym_id = 'A', bs = 'BS01', title = 'Optimization of Inhibitors of Mycobacterium tube...te Synthetase Based on Group Efficiency Analysis.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4mug', asym_id='A', bs='BS01', title='Optimization of Inhibitors of Mycobacterium tube...te Synthetase Based on Group Efficiency Analysis.')
   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 = '0004592,0015940', uniprot = '', pdbid = '4mug', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004592,0015940', uniprot='', pdbid='4mug', 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>