Structure of PDB 4new Chain A Binding Site BS02

Receptor Information
>4new Chain A (length=482) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVN
VGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKNLIAVKDEAVL
NINKSYDEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETE
HILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFA
GIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKEN
PAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIK
NGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTTPR
KTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHKVSG
SKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGIGICLKLNAKISDFY
NTIGVHPTSAEELCSMRTPSYYYVKGEKMEKP
Ligand information
Ligand ID2JR
InChIInChI=1S/C21H25N3S/c1-2-9-21(10-3-1,24-12-4-5-13-24)19-15-23-20(25-19)17-6-7-18-16(14-17)8-11-22-18/h6-8,11,14-15,22H,1-5,9-10,12-13H2
InChIKeyMXBHIYKTGVOQMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1cc(sc1c3cc2ccnc2cc3)C5(N4CCCC4)CCCCC5
CACTVS 3.385C1CCC(CC1)(N2CCCC2)c3sc(nc3)c4ccc5[nH]ccc5c4
OpenEye OEToolkits 1.7.6c1cc2c(cc[nH]2)cc1c3ncc(s3)C4(CCCCC4)N5CCCC5
FormulaC21 H25 N3 S
Name5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
ChEMBL
DrugBank
ZINCZINC000098208183
PDB chain4new 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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PDB4new Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W22 S110 M114
Binding residue
(residue number reindexed from 1)		W17 S105 M109
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Feb 21 19:18:54 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 = '4new', asym_id = 'A', bs = 'BS02', title = 'Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4new', asym_id='A', bs='BS02', title='Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.')
   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 = '0015036,0016491,0016668,0045454,0050660', uniprot = '', pdbid = '4new', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0015036,0016491,0016668,0045454,0050660', uniprot='', pdbid='4new', 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>