Structure of PDB 4ktj Chain A Binding Site BS02

Receptor Information
>4ktj Chain A (length=394) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCT
QVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAI
TPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGI
PQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGL
MGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQR
PQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKG
ELVLVLLEGANFDPEHFPNPGSIELDRPNPTSHLAFGRGQHFCPGSALGR
RHAQIGIEALLKKMPGVDLAVPIDQLVWRTRFQRRIPERLPVLW
Ligand information
Ligand IDKTJ
InChIInChI=1S/C9H9N3O/c10-9-8(5-11-12-9)6-1-3-7(13)4-2-6/h1-5,13H,(H3,10,11,12)
InChIKeyWRERTDQKTDJJIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1n[nH]cc1c2ccc(O)cc2
ACDLabs 12.01n2c(N)c(c1ccc(O)cc1)cn2
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]nc2N)O
FormulaC9 H9 N3 O
Name4-(3-amino-1H-pyrazol-4-yl)phenol
ChEMBLCHEMBL3806058
DrugBank
ZINC
PDB chain4ktj Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ktj Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		V78 F168 T229
Binding residue
(residue number reindexed from 1)		V76 F166 T227
Annotation score1
Binding affinityMOAD: Kd=1.9mM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 14:52:59 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 = '4ktj', asym_id = 'A', bs = 'BS02', title = 'Overcoming the Limitations of Fragment Merging: ...ies Targeting Mycobacterium tuberculosis CYP121. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4ktj', asym_id='A', bs='BS02', title='Overcoming the Limitations of Fragment Merging: ...ies Targeting Mycobacterium tuberculosis CYP121. ')
   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 = '0004497,0005506,0016705,0020037', uniprot = '', pdbid = '4ktj', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004497,0005506,0016705,0020037', uniprot='', pdbid='4ktj', 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>