Structure of PDB 4muk Chain A Binding Site BS01

Receptor Information
>4muk Chain A (length=274) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVR
AAKRVPGSVVVVSIFVNPPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTT
VQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVL
IRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAAL
TAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGR
LLVAARLGTTRLLDNIAIEIGTFA
Ligand information
Ligand ID2DV
InChIInChI=1S/C20H17F3N2O6S/c1-31-15-6-7-16-13(8-15)9-17(25(16)10-18(26)27)19(28)24-32(29,30)11-12-2-4-14(5-3-12)20(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)(H,26,27)
InChIKeyBCONJIVPNWPJDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)NS(=O)(=O)Cc3ccc(cc3)C(F)(F)F
CACTVS 3.385COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)Cc3ccc(cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CS(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
FormulaC20 H17 F3 N2 O6 S
Name[5-methoxy-2-({[4-(trifluoromethyl)benzyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
ChEMBLCHEMBL3818314
DrugBank
ZINCZINC000098208136
PDB chain4muk Chain A Residue 401 [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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PDB4muk Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 H44 G46 H47 V142 D161 V187 M195
Binding residue
(residue number reindexed from 1)		P36 T37 M38 H42 G44 H45 V125 D144 V170 M178
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,IC50=253nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 10:30:54 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 = '4muk', 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='4muk', 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 = '4muk', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004592,0015940', uniprot='', pdbid='4muk', 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>