Structure of PDB 6ue3 Chain A Binding Site BS01

Receptor Information

>6ue3 Chain A (length=197)

MASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGE
VQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDL
VGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPI
SYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLETTM

Ligand information

• Ligand ID: 9H4
• InChI: InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1
• InChIKey: OCYIAXNHVLIDIT-IIVIQOIMSA-N
• SMILES:
  CACTVS 3.385: COc1ccc2nc(C)c(O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1
  OpenEye OEToolkits 2.0.6: Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6(CC6)C
  OpenEye OEToolkits 2.0.6: Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6(CC6)C
  CACTVS 3.385: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)nc2c1
  ACDLabs 12.01: c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C
• Formula: C37 H50 N6 O9 S
• Name: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate
• ChEMBL: CHEMBL4092714
• PDB chain: 6ue3 Chain A Residue 1201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ue3 Avoiding Drug Resistance by Substrate Envelope-Guided Design: Toward Potent and Robust HCV NS3/4A Protease Inhibitors.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): Q1041 Y1056 H1057 V1078 D1081 L1135 K1136 G1137 S1139 F1154 R1155 A1156 A1157
• Binding residue (residue number reindexed from 1): Q59 Y74 H75 V96 D99 L153 K154 G155 S157 F172 R173 A174 A175
• Annotation score: 1
• Binding affinity: MOAD: Ki=52nM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Fri Nov 22 10:15:09 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 = '6ue3', asym_id = 'A', bs = 'BS01', title = 'Avoiding Drug Resistance by Substrate Envelope-G...Potent and Robust HCV NS3/4A Protease Inhibitors.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6ue3', asym_id='A', bs='BS01', title='Avoiding Drug Resistance by Substrate Envelope-G...Potent and Robust HCV NS3/4A Protease Inhibitors.')

   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 = '0006508,0008236,0019087', uniprot = '', pdbid = '6ue3', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0006508,0008236,0019087', uniprot='', pdbid='6ue3', 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>