Structure of PDB 4em7 Chain A Binding Site BS01

Receptor Information
>4em7 Chain A (length=193) Species: 760835 (Streptococcus pneumoniae GA47373) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDV
TINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHAVGSSVVNALSSW
LEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDATIF
STTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN
Ligand information
Ligand ID0RA
InChIInChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)
InChIKeyHMZZTTNTVUPEKW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2
ACDLabs 12.01O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2cc3cc[nH]c3nc2)CCC(=O)O
FormulaC16 H14 N2 O2
Name3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
ChEMBL
DrugBank
ZINCZINC000092500095
PDB chain4em7 Chain A Residue 301 [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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PDB4em7 Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 E55 R81 G82 M83 R140
Binding residue
(residue number reindexed from 1)		N35 E39 R65 G66 M67 R107
Annotation score1
Binding affinityMOAD: ic50=7.7uM
PDBbind-CN: -logKd/Ki=5.11,IC50=7.7uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Feb 16 20:42:37 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 = '4em7', asym_id = 'A', bs = 'BS01', title = 'Discovery of a novel azaindole class of antibact...TPase domains of DNA gyrase and Topoisomerase IV.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4em7', asym_id='A', bs='BS01', title='Discovery of a novel azaindole class of antibact...TPase domains of DNA gyrase and Topoisomerase IV.')
   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 = '0003677,0003918,0005524,0006265', uniprot = '', pdbid = '4em7', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003677,0003918,0005524,0006265', uniprot='', pdbid='4em7', 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>