Structure of PDB 4p8n Chain A Binding Site BS02

Receptor Information
>4p8n Chain A (length=454) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIA
RGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMK
AALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLT
ADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADG
DVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATV
EQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTY
RGKVQNLTQFYHPLDMFGEWNRAGFLQYQFVIPTEAVDEFKKIIGVIQAS
GHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRV
LEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARR
LELL
Ligand information
Ligand IDR57
InChIInChI=1S/C18H13F4N3O3/c1-28-14-5-2-9(6-11(14)19)8-23-16-15(17(26)27)24-12-4-3-10(18(20,21)22)7-13(12)25-16/h2-7H,8H2,1H3,(H,23,25)(H,26,27)
InChIKeyJKKOLPWDKQDVJE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)c(F)c3
CACTVS 3.385COc1ccc(CNc2nc3cc(ccc3nc2C(O)=O)C(F)(F)F)cc1F
OpenEye OEToolkits 1.9.2COc1ccc(cc1F)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O
FormulaC18 H13 F4 N3 O3
Name3-[(3-fluoro-4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
ChEMBLCHEMBL4444439
DrugBank
ZINCZINC000219657046
PDB chain4p8n 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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PDB4p8n 2-Carboxyquinoxalines Kill Mycobacterium tuberculosis through Noncovalent Inhibition of DprE1.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y60 H132 G133 L317 N324 R325 V365 C387 K418
Binding residue
(residue number reindexed from 1)		Y57 H129 G130 L314 N321 R322 V358 C380 K411
Annotation score1
Binding affinityMOAD: ic50=0.08uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 22:49:59 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 = '4p8n', 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='4p8n', 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 = '4p8n', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0050660,0071949', uniprot='', pdbid='4p8n', 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>