Structure of PDB 4p8k Chain B Binding Site BS02

Receptor Information
>4p8k Chain B (length=419) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGL
GRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAAL
PFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADG
EIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVT
ASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQL
PAKLRSEPLKFDAPGELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTE
AVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPI
KDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRR
KVDPLRVFASDMARRLELL
Ligand information
Ligand ID38C
InChIInChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)
InChIKeyJWXHIZDIJHFSIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)cc3
CACTVS 3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
FormulaC18 H14 F3 N3 O3
Name3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBLCHEMBL1976041
DrugBank
ZINCZINC000001651374
PDB chain4p8k Chain B Residue 502 [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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PDB4p8k 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Resolution2.49 Å
Binding residue
(original residue number in PDB)		Y60 H132 G133 V365 K418
Binding residue
(residue number reindexed from 1)		Y54 H126 G127 V323 K376
Annotation score1
Binding affinityMOAD: ic50=0.041uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Feb 18 09:27:12 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 = '4p8k', asym_id = 'B', bs = 'BS02', title = '2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4p8k', asym_id='B', bs='BS02', title='2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.')
   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 = '0003885,0016020,0050660,0071949', uniprot = '', pdbid = '4p8k', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0050660,0071949', uniprot='', pdbid='4p8k', 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>