Structure of PDB 5agi Chain A Binding Site BS01

Receptor Information
>5agi Chain A (length=252) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYVGIKIRLTDVAPQAQELFKKESLDVKENKVYLVAATLRPETMYGQTCC
FVSPKIDYGVFDAGNGDYFITTERAFKNMSFQNLTPKRGYYKPLFTINGK
TLIGSRIDAPYAVNKNLRVLPMETVLATKGTGVVTCVPSDSPDDFVTTRD
LANKPEYYGIEKDWVQTDIVPIVHTEKYGDKCAEFLVNDLKIQSPKDSVQ
LANAKELAYKEGFYNGTMLIGKYKGDKVEDAAPKVKQDLIDEGLAFVYNE
PE
Ligand information
Ligand IDANZ
InChIInChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1
InChIKeyZLSXXTYLUMEAGG-LBTDBDNISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[B-]12(c3ccc(cc3CO1)F)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
OpenEye OEToolkits 1.5.0[B@@-]12(c3ccc(cc3CO1)F)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@H]4O[B-]5(OCc6cc(F)ccc56)O[C@@H]34
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cc(F)ccc56)O[CH]34
FormulaC17 H17 B F N5 O8 P
Name[(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE
ChEMBL
DrugBank
ZINCZINC000263621346
PDB chain5agi Chain A Residue 600 [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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PDB5agi Analysis of the Resistance Mechanism of a Benzoxaborole Inhibitor Reveals Insight Into the Leucyl-tRNA Synthetase Editing Mechanism.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		T316 L317 R318 V403 L404 K407 V412 D418 S419 K483
Binding residue
(residue number reindexed from 1)		T38 L39 R40 V125 L126 K129 V134 D140 S141 K205
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.34,Kd=46uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Dec 1 07:15:41 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 = '5agi', asym_id = 'A', bs = 'BS01', title = 'Analysis of the Resistance Mechanism of a Benzox...to the Leucyl-tRNA Synthetase Editing Mechanism. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='5agi', asym_id='A', bs='BS01', title='Analysis of the Resistance Mechanism of a Benzox...to the Leucyl-tRNA Synthetase Editing Mechanism. ')
   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 = '0000166,0002161,0004823,0005524,0006418,0006429', uniprot = '', pdbid = '5agi', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000166,0002161,0004823,0005524,0006418,0006429', uniprot='', pdbid='5agi', 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>