Structure of PDB 4p8l Chain A Binding Site BS02

Receptor Information
>4p8l Chain A (length=457) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIAR
GLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKA
ALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTA
DGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGD
VTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVE
QLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYR
GKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVI
QASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELD
RRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDM
ARRLELL
Ligand information
Ligand ID36C
InChIInChI=1S/C17H11F4N3O2/c18-11-4-1-9(2-5-11)8-22-15-14(16(25)26)23-12-6-3-10(17(19,20)21)7-13(12)24-15/h1-7H,8H2,(H,22,24)(H,25,26)
InChIKeyHUDWVBGXXJRCNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(F)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)F
FormulaC17 H11 F4 N3 O2
Name3-[(4-fluorobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBLCHEMBL1973996
DrugBank
ZINCZINC000001651376
PDB chain4p8l Chain A 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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PDB4p8l 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		Y60 H132 G133 N324 R325 Q336 V365 C387 K418
Binding residue
(residue number reindexed from 1)		Y56 H128 G129 N320 R321 Q332 V361 C383 K414
Annotation score1
Binding affinityMOAD: ic50=0.072uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 16:17:30 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 = '4p8l', asym_id = 'A', bs = 'BS02', title = '2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4p8l', asym_id='A', 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 = '4p8l', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0050660,0071949', uniprot='', pdbid='4p8l', 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>