Structure of PDB 4muf Chain A Binding Site BS01

Receptor Information
>4muf Chain A (length=278) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRA
AKRVPGSVVVVSIFVNPMQAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYP
DGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKD
YQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAV
ALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMP
LNGSGRLLVAARLGTTRLLDNIAIEIGT
Ligand information
Ligand ID2DJ
InChIInChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyMOBCJUUCVPLZOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
FormulaC22 H24 N2 O6 S
Name(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
ChEMBL
DrugBank
ZINCZINC000098208131
PDB chain4muf Chain A Residue 403 [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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PDB4muf Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 H44 G46 H47 G158 K160 D161 Q164 M195 S196 S197
Binding residue
(residue number reindexed from 1)		P35 T36 M37 H41 G43 H44 G147 K149 D150 Q153 M184 S185 S186
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.34,Kd=460nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 11:44:51 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 = '4muf', 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='4muf', 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 = '4muf', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004592,0015940', uniprot='', pdbid='4muf', 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>