Structure of PDB 4p8c Chain B Binding Site BS02

Receptor Information
>4p8c Chain B (length=417) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLG
RSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALP
FGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGE
IRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTA
SLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLP
AKLRSEPLKFDAPELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTEAV
DEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKD
GLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKV
DPLRVFASDMARRLELL
Ligand information
Ligand IDY22
InChIInChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
InChIKeyFEJSMMIZTOMLEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C(F)(F)F
CACTVS 3.385OC(=O)c1nc2ccc(cc2nc1NCc3ccc(cc3)C(F)(F)F)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F
FormulaC18 H11 F6 N3 O2
Name6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
ChEMBLCHEMBL4576609
DrugBank
ZINCZINC000219656859
PDB chain4p8c 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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PDB4p8c 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y60 H132 G133 V365 K367 C387 K418
Binding residue
(residue number reindexed from 1)		Y53 H125 G126 V321 K323 C343 K374
Annotation score1
Binding affinityMOAD: ic50=0.12uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 08:30:17 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 = '4p8c', 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='4p8c', 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 = '4p8c', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0050660,0071949', uniprot='', pdbid='4p8c', 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>