Structure of PDB 4mq6 Chain A Binding Site BS01

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 404 [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)		P38 T39 H44 G46 H47 K160 Q164 V187 M195 S196 S197
Binding residue
(residue number reindexed from 1)		P36 T37 H42 G44 H45 K158 Q162 V185 M193 S194 S195
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
Fri Nov 22 11:07:25 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 = '4mq6', 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='4mq6', 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 = '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>