Structure of PDB 3ria Chain B Binding Site BS01

Receptor Information
>3ria Chain B (length=340) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDSKILAHLFTSGYDFRVRPPTDNGGPVVVSVNMLLRTISKIDVVNMEYS
AQLTLRESWIDKRLSYGVKGDGQPDFVILTVGHQIWMPDTFFPNEKQAYK
HTIDKPNVLIRIHNDGTVLYSVRISLVLSCPMYLQYYPMDVQQCSIDLAS
YAYTTKDIEYLWKEHSPLQLKVGLSSSLPSFQLTNTSTTYCTSVTNTGIY
SCLRTTIQLKREFSFYLLQLYIPSCMLVIVSWVSFWFDRTAIPARVTLGV
TTLLTMTAQSAGINSQLPPVSYIKAIDVWIGACMTFIFCALLEFALVNHI
ANAGTTEWNDISKRVDLISRALFPVLFFVFNILYWSRFGH
Ligand information
Ligand IDIVM
InChIInChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKeyAZSNMRSAGSSBNP-XPNPUAGNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C
CACTVS 3.370CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2
OpenEye OEToolkits 1.7.6CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
CACTVS 3.370CC[CH](C)[CH]1O[C]2(CC[CH]1C)C[CH]3C[CH](CC=C(C)[CH](O[CH]4C[CH](OC)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)[CH](C)O4)[CH](C)C=CC=C6CO[CH]7[CH](O)C(=C[CH](C(=O)O3)[C]67O)C)O2
ACDLabs 12.01O=C5OC2CC(OC1(OC(C(C)CC)C(C)CC1)C2)CC=C(C)C(OC4OC(C)C(OC3OC(C)C(O)C(OC)C3)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC5C67O)C)C
FormulaC48 H74 O14
Name(2aE,4E,5'S,6S,6'R,7S,8E,11R,13R,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17 -oxo-3',4',5',6,6',10,11,14,15,17,17a,20,20a,20b-tetradecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacy clooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside;
22,23-DIHYDROAVERMECTIN B1A;
IVERMECTIN
ChEMBLCHEMBL263291
DrugBank
ZINCZINC000252286706
PDB chain3ria Chain A Residue 348 [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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PDB3ria Principles of activation and permeation in an anion-selective Cys-loop receptor.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		L218 I222 P223 M226
Binding residue
(residue number reindexed from 1)		L218 I222 P223 M226
Annotation score1
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 13:30:56 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 = '3ria', asym_id = 'B', bs = 'BS01', title = 'Principles of activation and permeation in an anion-selective Cys-loop receptor.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3ria', asym_id='B', bs='BS01', title='Principles of activation and permeation in an anion-selective Cys-loop receptor.')
   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 = '0004888,0005216,0005230,0006811,0016020,0034220', uniprot = '', pdbid = '3ria', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004888,0005216,0005230,0006811,0016020,0034220', uniprot='', pdbid='3ria', asym_id='B')
    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>