Structure of PDB 4mq6 Chain A Binding Site BS02

Receptor Information
>4mq6 Chain A (length=289) 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
RDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFA
Ligand information
Ligand ID29W
InChIInChI=1S/C19H18N2O6S/c1-12-3-6-15(7-4-12)28(25,26)20-19(24)17-10-13-9-14(27-2)5-8-16(13)21(17)11-18(22)23/h3-10H,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyYJQRXPOQBVGZLN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC(=O)c2cc3cc(ccc3n2CC(=O)O)OC
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cc3
FormulaC19 H18 N2 O6 S
Name(5-methoxy-2-{[(4-methylphenyl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid;
2-(5-METHOXY-2-(TOSYLCARBAMOYL)-1H-INDOL-1-YL)ACETIC ACID
ChEMBL
DrugBank
ZINCZINC000098208117
PDB chain4mq6 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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PDB4mq6 Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L114 P133 T134 G138
Binding residue
(residue number reindexed from 1)		L112 P131 T132 G136
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.47,Kd=340nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Feb 16 23:30:21 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>()
   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 = '4mq6', asym_id = 'A', bs = 'BS02', title = 'Optimization of Inhibitors of Mycobacterium tube...te Synthetase Based on Group Efficiency Analysis.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4mq6', asym_id='A', bs='BS02', 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 = '4mq6', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004592,0015940', uniprot='', pdbid='4mq6', 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>