Structure of PDB 4mbc Chain A Binding Site BS01

Receptor Information
>4mbc 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 ID28G
InChIInChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)
InChIKeyAQPJGKCFASTZAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C=CCNC(=O)Nc1sc2nc(OCCN3CCOCC3)c(cc2n1)c4cccnc4
OpenEye OEToolkits 1.7.6C=CCNC(=O)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
ACDLabs 12.01O=C(NC\C=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
FormulaC21 H24 N6 O3 S
Name1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
ChEMBLCHEMBL3263587
DrugBank
ZINCZINC000069063501
PDB chain4mbc 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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PDB4mbc Thiazolopyridine Ureas as Novel Antitubercular Agents Acting through Inhibition of DNA Gyrase B.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I48 N51 A52 E55 V76 D78 R81 M83 P84 R140 T172
Binding residue
(residue number reindexed from 1)		I32 N35 A36 E39 V60 D62 R65 M67 P68 R107 T139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,IC50=400nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Nov 25 09:10:01 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 = '4mbc', asym_id = 'A', bs = 'BS01', title = 'Thiazolopyridine Ureas as Novel Antitubercular Agents Acting through Inhibition of DNA Gyrase B.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4mbc', asym_id='A', bs='BS01', title='Thiazolopyridine Ureas as Novel Antitubercular Agents Acting through Inhibition of DNA Gyrase B.')
   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 = '4mbc', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003677,0003918,0005524,0006265', uniprot='', pdbid='4mbc', 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>