Structure of PDB 2wfg Chain A Binding Site BS01

Receptor Information

>2wfg Chain A (length=250) Species: 5476 (Candida albicans)

GYVGIKIRLTDVAPQAQELFKKESLDVKENKVYLVAATLRPETMYGQTCC
FVSPKIDYGVFDAGNGDYFITTERAFKNMSFQNLTPKRGYYKPLFTINGK
TLIGSRIDAPYAVNKNLRVLPMETVLATKGTGVVTCVPSDSPDDFVTTRD
LANKPEYYGIEKDWVQTDIVPIVHTEKYGDKCAEFLVNDLKIQSPKDSVQ
LANAKELAYKEGFYNGTMLIGKYKGDKVEDAKPKVKQDLIDEGLAFVYNE

Ligand information

• Ligand ID: ZZB
• InChI: InChI=1S/C19H22BFN6O8P/c1-2-23-12-4-10-9(3-11(12)21)5-31-20(10)34-15-13(6-32-36(28,29)30)33-19(16(15)35-20)27-8-26-14-17(22)24-7-25-18(14)27/h3-4,7-8,13,15-16,19,23H,2,5-6H2,1H3,(H2,22,24,25)(H2,28,29,30)/q-1/t13-,15-,16-,19-,20+/m1/s1
• InChIKey: KLENTOAZKNOXCI-JNRNKGNBSA-N
• SMILES:
  CACTVS 3.341: CCNc1cc2c(CO[B-]23O[CH]4[CH](CO[P](O)(O)=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)cc1F
  OpenEye OEToolkits 1.5.0: [B-]12(c3cc(c(cc3CO1)F)NCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
  CACTVS 3.341: CCNc1cc2c(CO[B-]23O[C@@H]4[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)cc1F
  OpenEye OEToolkits 1.5.0: [B@@-]12(c3cc(c(cc3CO1)F)NCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)(O)O
• Formula: C19 H22 B F N6 O8 P
• Name: [(1S,3S,5R,6R,8R)-6-(6-AMINOPURIN-9-YL)-4'-ETHYLAMINO-3'-FLUORO-SPIRO[2,4,7-TRIOXA-3-BORANUIDABICYCLO[3.3.0]OCTANE-3,7'-8-OXA-7-BORANUIDABICYCLO[4.3.0]NONA-1,3,5-TRIENE]-8-YL]METHYL DIHYDROGEN PHOSPHATE
• ZINC: ZINC000263620651
• PDB chain: 2wfg Chain A Residue 1529

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2wfg Crystal Structures of the Human and Fungal Cytosolic Leucyl-tRNA Synthetase Editing Domains: A Structural Basis for the Rational Design of Antifungal Benzoxaboroles.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): A315 T316 L317 R318 T321 L404 K407 V412 D418 S419 K483 Y487
• Binding residue (residue number reindexed from 1): A37 T38 L39 R40 T43 L126 K129 V134 D140 S141 K205 Y209
• Annotation score: 2
• Binding affinity: MOAD: ic50=38uM
  PDBbind-CN: -logKd/Ki=4.42,IC50=38uM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu Nov 28 01:57:46 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 = '2wfg', asym_id = 'A', bs = 'BS01', title = 'Crystal Structures of the Human and Fungal Cytos...he Rational Design of Antifungal Benzoxaboroles. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='2wfg', asym_id='A', bs='BS01', title='Crystal Structures of the Human and Fungal Cytos...he Rational Design of Antifungal Benzoxaboroles. ')

   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 = '2wfg', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000166,0002161,0004823,0005524,0006418,0006429', uniprot='', pdbid='2wfg', 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>