Structure of PDB 8qnc Chain A Binding Site BS01

Receptor Information
>8qnc Chain A (length=486) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEHTITNWSGTHAVRPKRFFQPESVEELEKIVKEAHEKGQKIRPVGSGLS
PNGLAFSEDGMVSLALMDKVLHVDKEKKQVTVQAGARVQQVVDALRPHGL
TLQNFGSISEQQIGGFIQVGAHGTGARIPPVDEQVVSMKLVTPAKGTIEL
SEEKDPELFRLARCGLGALGVVTEVTLQCVPRHKLLEHTFVATMKEVKKN
HEKLLRENKHVRYMWIPYTDTVVVVTCNPLPEGKKAPKVKPQYSEDEKLQ
PLRNLLREAAPETSPEVSGLSFTELRDALLAVDPLDTEWVKRVNQAEAEF
WKRSEGYRVGWSDEILGFDCGGQQWVSEVAFPAGTLEKPSAADLEYMEEL
MRLINKEGIPAPAPIEQRWTAGSSSPMSPAYSPSPDSVFSWVGIIMYLPT
EDEEQRKAITEAFRQYRKLCETRLWDKYGAAEHWAKIEVPEDPEELEALR
ERLRKRYPGVDKFNKARRELDPKNILSNDMIDSLFP
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 chain8qnc Chain A Residue 601 [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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PDB8qnc Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: A113G variant
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W15 R50 P51 V52 G53 S54 G55 L56 S57 L61 A62 G113 S114 I115 Q118 G122 Q125 V126 A128 H129 L173 G174 V178 V179 R388 H453 A455
Binding residue
(residue number reindexed from 1)		W8 R43 P44 V45 G46 S47 G48 L49 S50 L54 A55 G106 S107 I108 Q111 G115 Q118 V119 A121 H122 L166 G167 V171 V172 R368 H433 A435
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 30 18:54:21 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 = '8qnc', asym_id = 'A', bs = 'BS01', title = 'Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: A113G variant'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8qnc', asym_id='A', bs='BS01', title='Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: A113G variant')
   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 = '0003885,0016020,0016633,0016899,0050660,0071949', uniprot = '', pdbid = '8qnc', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0016633,0016899,0050660,0071949', uniprot='', pdbid='8qnc', 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>