Structure of PDB 8qrt Chain BBB Binding Site BS01

Receptor Information
>8qrt Chain BBB (length=266) Species: 89585 (Lemna aequinoctialis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSLEPDGLSYKESFIVRSYEVGVNKTATVETIANLLQEVGCNHAQSVGFS
TDGFATTTTMRLLRLIWVTARMHIEIYKYPAWGDVVEIETWCQEDGKIGT
RRDWIIKDYSTGVVIGRATSKWVMMNQDTRRLQRVNDEVREEYLIFCPRT
PRLAFPEEDSDSLKKIPKLEEPAQSSKLGLVPRRADLDMNQHVNNVTYIG
WVLESIPQEIIDTHELQTITLDYRRECQHDDIVDSLSSRECQFLHFLKLS
GSGLEINRGRTQWRRL
Ligand information
Ligand IDWP2
InChIInChI=1S/C18H16F2N2O2S/c1-11-5-8-25-16(11)15-9-18(24-21-15)6-7-22(17(18)23)10-12-13(19)3-2-4-14(12)20/h2-5,8H,6-7,9-10H2,1H3/t18-/m0/s1
InChIKeyLDAZTXWVKWXAJU-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccsc1C2=NO[C@]3(C2)CCN(C3=O)Cc4c(cccc4F)F
CACTVS 3.385Cc1ccsc1C2=NO[C@@]3(CCN(Cc4c(F)cccc4F)C3=O)C2
CACTVS 3.385Cc1ccsc1C2=NO[C]3(CCN(Cc4c(F)cccc4F)C3=O)C2
OpenEye OEToolkits 2.0.7Cc1ccsc1C2=NOC3(C2)CCN(C3=O)Cc4c(cccc4F)F
FormulaC18 H16 F2 N2 O2 S
Name(5~{S})-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-6-one
ChEMBL
DrugBank
ZINC
PDB chain8qrt Chain BBB 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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PDB8qrt Discovery and Optimization of Spirocyclic Lactams that Inhibit Acyl-ACP Thioesterase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H77 A78 F83 G87 A89 W101 C126 T134 R136 W156 F180
Binding residue
(residue number reindexed from 1)		H43 A44 F49 G53 A55 W67 C92 T100 R102 W122 F146
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Nov 27 10:36:47 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 = '8qrt', asym_id = 'BBB', bs = 'BS01', title = 'Discovery and Optimization of Spirocyclic Lactams that Inhibit Acyl-ACP Thioesterase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8qrt', asym_id='BBB', bs='BS01', title='Discovery and Optimization of Spirocyclic Lactams that Inhibit Acyl-ACP Thioesterase.')
   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 = '0006633,0016297,0016790', uniprot = '', pdbid = '8qrt', asym_id = 'BBB'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0006633,0016297,0016790', uniprot='', pdbid='8qrt', asym_id='BBB')
    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>