Structure of PDB 8qs0 Chain CCC Binding Site BS01

Receptor Information
>8qs0 Chain CCC (length=267) Species: 89585 (Lemna aequinoctialis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRLGSLEPDGLSYKESFIVRSYEVGVNKTATVETIANLLQEVGCNHAQSV
GFSGFATTTTMRLLRLIWVTARMHIEIYKYPAWGDVVEIETWCQEDGKIG
TRRDWIIKDYSTGVVIGRATSKWVMMNQDTRRLQRVNDEVREEYLIFCPR
TPRLAFPEEDSDSLKKIPKLEEPAQSSKLGLVPRRADLDMNQHVNNVTYI
GWVLESIPQEIIDTHELQTITLDYRRECQHDDIVDSLSSRECQFLHFLKL
SGSGLEINRGRTQWRRL
Ligand information
Ligand IDWOX
InChIInChI=1S/C19H18F2N2O2S/c1-12-6-9-26-17(12)16-10-19(25-22-16)7-3-8-23(18(19)24)11-13-14(20)4-2-5-15(13)21/h2,4-6,9H,3,7-8,10-11H2,1H3/t19-/m0/s1
InChIKeyGPXGFQYVEMPROU-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccsc1C2=NOC3(C2)CCCN(C3=O)Cc4c(cccc4F)F
CACTVS 3.385Cc1ccsc1C2=NO[C@@]3(CCCN(Cc4c(F)cccc4F)C3=O)C2
CACTVS 3.385Cc1ccsc1C2=NO[C]3(CCCN(Cc4c(F)cccc4F)C3=O)C2
OpenEye OEToolkits 2.0.7Cc1ccsc1C2=NO[C@]3(C2)CCCN(C3=O)Cc4c(cccc4F)F
FormulaC19 H18 F2 N2 O2 S
Name(5~{S})-9-[[2,6-bis(fluoranyl)phenyl]methyl]-3-(3-methylthiophen-2-yl)-1-oxa-2,9-diazaspiro[4.5]dec-2-en-10-one
ChEMBL
DrugBank
ZINC
PDB chain8qs0 Chain CCC 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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PDB8qs0 Discovery and Optimization of Spirocyclic Lactams that Inhibit Acyl-ACP Thioesterase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C75 H77 A78 F83 G87 F88 A89 W101 C126 R136 W156 Y177 F180
Binding residue
(residue number reindexed from 1)		C44 H46 A47 F52 G54 F55 A56 W68 C93 R103 W123 Y144 F147
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 30 16:53:06 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 = '8qs0', asym_id = 'CCC', bs = 'BS01', title = 'Discovery and Optimization of Spirocyclic Lactams that Inhibit Acyl-ACP Thioesterase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8qs0', asym_id='CCC', 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 = '8qs0', asym_id = 'CCC'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0006633,0016297,0016790', uniprot='', pdbid='8qs0', asym_id='CCC')
    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>