Structure of PDB 6n4n Chain C Binding Site BS01

Receptor Information

>6n4n Chain C (length=184) Species: 32630 (synthetic construct)

SDEEEARELIERAKEAAERAQEAAERTGDPRVRELARELKRLAQEAAEEV
KRDPSSSDVNEALKLIVEAIEAAVDALEAAERTGDPEVRELARELVRLAV
EAAEEVQRNPSSSDVNEALHSIVYAIEAAIFALEAAERTGDPEVRELARE
LVRLAVEAAEEVNVEHALMRIVLAIYLAEENLRE

Ligand information

• Ligand ID: TSV
• InChI: InChI=1S/C35H44FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,18,20,22-24,27-28H,4-6,8,13-17,19H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
• InChIKey: YUWURHBDLJOUAP-JSZLBQEHSA-N
• SMILES:
  CACTVS 3.370: CC(C)(C)OC(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6
  OpenEye OEToolkits 1.7.2: CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(NC(=O)C3CC(CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6
  OpenEye OEToolkits 1.7.2: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(c5c4)F)C(=O)NS(=O)(=O)C6CC6
  CACTVS 3.370: CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)n4cc5cccc(F)c5c4)C(=O)N[S](=O)(=O)C6CC6
  ACDLabs 12.01: O=S(=O)(NC(=O)C12NC(=O)C5N(C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2C1)CC(OC(=O)n4cc3cccc(F)c3c4)C5)C6CC6
• Formula: C35 H44 F N5 O9 S
• Name: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate;
  ITMN-191;
  danoprevir
• ZINC: ZINC000150345677
• PDB chain: 6n4n Chain B Residue 1202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6n4n Multi-input chemical control of protein dimerization for programming graded cellular responses.
• Resolution: 2.29 Å
• Binding residue (original residue number in PDB): F131 M176 V179 L180 Y183
• Binding residue (residue number reindexed from 1): F131 M169 V172 L173 Y176
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Tue Feb 18 10:56:02 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 = '6n4n', asym_id = 'C', bs = 'BS01', title = 'Multi-input chemical control of protein dimerization for programming graded cellular responses.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6n4n', asym_id='C', bs='BS01', title='Multi-input chemical control of protein dimerization for programming graded cellular responses.')

   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 = '0005975', uniprot = '', pdbid = '6n4n', asym_id = 'C'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005975', uniprot='', pdbid='6n4n', asym_id='C')

    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>