Structure of PDB 3o83 Chain B Binding Site BS01

Receptor Information
>3o83 Chain B (length=436) Species: 557601 (Acinetobacter baumannii AB900) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQLIEFVRWSPERAQHYRNKGYWIDQPLTRILTVGVQSHPHSLAIICGER
QLSYIELDRLSTNLATRLAEKGLGKGDTALVQLPNVAEFYIVFFALLKAG
VVVLNALYSHRQYELNAFIKQIQPKLLIGSRQHEVFSNNQFIDSLHDVNL
SPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGGSTG
TPKLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALG
VLHAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKD
QIQSLKLLQVGGASFPESLARQVPEVLNCKLQQVFGMAEGLVNYTRLDDS
DEQIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQS
PEHNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIKD
Ligand information
Ligand IDIXN
InChIInChI=1S/C31H43N9O8S/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-40(38-36-20)31-34-27(32)24-28(35-31)39(19-33-24)30-26(43)25(42)23(48-30)18-47-49(45,46)37-29(44)21-15-12-13-16-22(21)41/h12-13,15-17,19,23,25-26,30,41-43H,2-11,14,18H2,1H3,(H,37,44)(H2,32,34,35)/t23-,25-,26-,30-/m1/s1
InChIKeyIZIYHQKZTVZLLO-NYBSAPDNSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([CH]4O[CH](CO[S](=O)(=O)NC(=O)c5ccccc5O)[CH](O)[CH]4O)c3n2
CACTVS 3.370CCCCCCCCCCCCc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](CO[S](=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)C4C(C(C(O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
ACDLabs 12.01O=C(c1ccccc1O)NS(=O)(=O)OCC5OC(n3cnc2c(nc(nc23)n4nnc(c4)CCCCCCCCCCCC)N)C(O)C5O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCc1cn(nn1)c2nc(c3c(n2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)NC(=O)c5ccccc5O)O)O)N
FormulaC31 H43 N9 O8 S
Name2-(4-dodecyl-1H-1,2,3-triazol-1-yl)-5'-O-{[(2-hydroxyphenyl)carbonyl]sulfamoyl}adenosine;
2-(4-n-dodecyl-1,2,3-triazol-1-yl)-5'-O-[N-(2-hydroxybenzoyl)sulfamoyl]adenosine
ChEMBLCHEMBL1198807
DrugBank
ZINCZINC000058519942
PDB chain3o83 Chain B Residue 800 [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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PDB3o83 Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H241 N242 F243 S247 G314 A315 S316 V336 F337 G338 M339 A340 D420 V432
Binding residue
(residue number reindexed from 1)		H239 N240 F241 S245 G312 A313 S314 V334 F335 G336 M337 A338 D418 V430
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 13:54:59 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 = '3o83', asym_id = 'B', bs = 'BS01', title = 'Biochemical and structural characterization of b...ylate-forming enzyme of acinetobactin synthesis. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3o83', asym_id='B', bs='BS01', title='Biochemical and structural characterization of b...ylate-forming enzyme of acinetobactin synthesis. ')
   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 = '0008668,0019290', uniprot = '', pdbid = '3o83', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0008668,0019290', uniprot='', pdbid='3o83', asym_id='B')
    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>