Structure of PDB 4emv Chain A Binding Site BS01

Receptor Information
>4emv Chain A (length=196) Species: 760835 (Streptococcus pneumoniae GA47373) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVLEGLDAVRKRPGMYIGSTDGAGLHHLVWEIVDNAVDEALSGFGDRIDV
TINKDGSLTVQDHGRGMPTGMHAMGIPTVEVIFTILHGLHGVGSSVVNAL
SSWLEVEITRDGAVYKQRFENGGKPVTTLKKIGTALKSKTGTKVTFMPDA
TIFSTTDFKYNTISERLNESAFLLKNVTLSLTDKRTDEAIEFHYEN
Ligand information
Ligand ID0R9
InChIInChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)
InChIKeyQEODWPGJXCSBCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cc(cnc3)C(=O)O)n4ccc(n4)C(F)(F)F
CACTVS 3.370CCNC(=O)c1[nH]c2ncc(c3cncc(c3)C(O)=O)c(n4ccc(n4)C(F)(F)F)c2c1
ACDLabs 12.01O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC)nc3nc2)n4nc(cc4)C(F)(F)F
FormulaC20 H15 F3 N6 O3
Name5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid
ChEMBLCHEMBL2059196
DrugBank
ZINCZINC000084672473
PDB chain4emv 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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PDB4emv Discovery of a novel azaindole class of antibacterial agents targeting the ATPase domains of DNA gyrase and Topoisomerase IV.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N51 E55 D78 R81 M83 P84 I98 R140 T172
Binding residue
(residue number reindexed from 1)		N35 E39 D62 R65 M67 P68 I82 R110 T142
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=0.005uM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 24 10:52:45 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 = '4emv', 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='4emv', 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 = '4emv', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003677,0003918,0005524,0006265', uniprot='', pdbid='4emv', 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>