Structure of PDB 3o84 Chain A Binding Site BS01

Receptor Information
>3o84 Chain A (length=433) 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
SPEIILMLNHQATDFGLLDWIETPAETFVDFSSTPADEVAFFQLSGTGTP
KLIPRTHNDYDYSVRASAEICGLNSNTRLLCALPAPHNFMLSSPGALGVL
HAGGCVVMAPNPEPLNCFSIIQRHQVNMASLVPSAVIMWLEKAAQYKDQI
QSLKLLQVGGASFPESLARQVPEVLNCKLQQVFGMAEGLVNYTRLDDSDE
QIFTTQGRPISSDDEIKIVDEQYREVPEGEIGMLATRGPYTFCGYYQSPE
HNSQVFDEDNYYYSGDLVQRTPDGNLRVVGRIK
Ligand information
Ligand IDHTJ
InChIInChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)
InChIKeyKCTGBSZXRNRGOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O)O
CACTVS 3.370OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4
ACDLabs 12.01O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4ccccc4
FormulaC19 H14 N4 O2
Name6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
ChEMBLCHEMBL1233436
DrugBank
ZINCZINC000003888894
PDB chain3o84 Chain A Residue 995 [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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PDB3o84 Biochemical and structural characterization of bisubstrate inhibitors of BasE, the self-standing nonribosomal peptide synthetase adenylate-forming enzyme of acinetobactin synthesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H241 N242 F243 S247 V286 G314 F337 G338 M339
Binding residue
(residue number reindexed from 1)		H237 N238 F239 S243 V282 G310 F333 G334 M335
Annotation score1
Binding affinityMOAD: Kd=58nM
PDBbind-CN: -logKd/Ki=7.24,Kd=58nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Apr 17 00:43:33 2025

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 = '3o84', asym_id = 'A', 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='3o84', asym_id='A', 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 = '3o84', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0008668,0019290', uniprot='', pdbid='3o84', 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>