Structure of PDB 4tlr Chain A Binding Site BS01

Receptor Information

>4tlr Chain A (length=564) Species: 11104 (Hepatitis C virus (isolate 1))

SMSYTWTGALITPCAAEETKLPINALSNSLLRHHNLVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSK
FGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQR
VEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAA
AACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEAMTRYSAPP
GDPPKPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIQRLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVRTKLKLTPIPAASQLDLSSW
FVAGYSGGDIYHSL

Ligand information

• Ligand ID: 33H
• InChI: InChI=1S/C24H33NO5S/c1-15(26)12-20-22(27)25(19(14-30-20)16-8-6-5-7-9-16)18-13-17(10-11-24(2,3)4)31-21(18)23(28)29/h13,15-16,19-20,26H,5-9,12,14H2,1-4H3,(H,28,29)/t15-,19+,20-/m1/s1
• InChIKey: HBHITDKHOXLFLK-UIAACRFSSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](O)C[C@H]1OC[C@@H](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
  CACTVS 3.385: C[CH](O)C[CH]1OC[CH](C2CCCCC2)N(C1=O)c3cc(sc3C(O)=O)C#CC(C)(C)C
  ACDLabs 12.01: O=C3N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C2CCCCC2)COC3CC(O)C
  OpenEye OEToolkits 1.9.2: C[C@H](C[C@@H]1C(=O)N([C@@H](CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O
  OpenEye OEToolkits 1.9.2: CC(CC1C(=O)N(C(CO1)C2CCCCC2)c3cc(sc3C(=O)O)C#CC(C)(C)C)O
• Formula: C24 H33 N O5 S
• Name: 3-{(2R,5R)-5-cyclohexyl-2-[(2R)-2-hydroxypropyl]-3-oxomorpholin-4-yl}-5-(3,3-dimethylbut-1-yn-1-yl)thiophene-2-carboxylic acid
• ChEMBL: CHEMBL3315112
• ZINC: ZINC000113817640
• PDB chain: 4tlr Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tlr Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): L419 R422 M423 H475 S476 Y477 I482 R501 W528
• Binding residue (residue number reindexed from 1): L419 R422 M423 H475 S476 Y477 I482 R501 W528
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.003uM
  PDBbind-CN: -logKd/Ki=8.52,IC50=3nM

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Fri Nov 15 09:54:12 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 = '4tlr', asym_id = 'A', bs = 'BS01', title = 'Design and synthesis of lactam-thiophene carboxy...s potent hepatitis C virus polymerase inhibitors.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4tlr', asym_id='A', bs='BS01', title='Design and synthesis of lactam-thiophene carboxy...s potent hepatitis C virus polymerase 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 = '0003723,0003968,0039694', uniprot = '', pdbid = '4tlr', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003723,0003968,0039694', uniprot='', pdbid='4tlr', 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>