Structure of PDB 4ktl Chain A Binding Site BS02

Receptor Information
>4ktl 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 ID1CQ
InChIInChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)
InChIKeyVIJBEUTVNBPGIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O
ACDLabs 12.01Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
FormulaC21 H17 N3 O3
Name4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
ChEMBLCHEMBL1969042
DrugBank
ZINCZINC000063298587
PDB chain4ktl Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ktl Overcoming the Limitations of Fragment Merging: Rescuing a Strained Merged Fragment Series Targeting Mycobacterium tuberculosis CYP121.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T77 V78 N85 A167 F168 W182 V228 T229 Q385
Binding residue
(residue number reindexed from 1)		T75 V76 N83 A165 F166 W180 V226 T227 Q383
Annotation score1
Binding affinityMOAD: Kd=15uM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 05:25:28 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 = '4ktl', 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='4ktl', 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 = '4ktl', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004497,0005506,0016705,0020037', uniprot='', pdbid='4ktl', 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>