Structure of PDB 4new Chain A Binding Site BS01

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain4new Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4new Binding to large enzyme pockets: small-molecule inhibitors of trypanothione reductase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 S15 G16 I35 D36 V37 S47 G51 T52 C53 G57 C58 K61 G128 A160 S161 G162 I200 R288 R291 G326 D327 M333 L334 T335
Binding residue
(residue number reindexed from 1)		I6 G7 G9 S10 G11 I30 D31 V32 S42 G46 T47 C48 G52 C53 K56 G123 A155 S156 G157 I195 R283 R286 G321 D322 M328 L329 T330
Annotation score4
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Feb 17 05:02:00 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 = 'BS01', 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='BS01', 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>