Structure of PDB 8qmy Chain B Binding Site BS01

Receptor Information
>8qmy Chain B (length=472) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTITNWSGTHAVRPKRFFQPESVEELEKIVKEAHEKGQKIRPVGSGLSPN
GLAFSEDGMVSLALMDKVLHVDKEKKQVTVQAGARVQQVVDALRPHGLTL
QNFASISEQQIGGFIQVGAHGTGARIPPVDEQVVSMKLVTPAKGTIELSE
EKDPELFRLARCGLGALGVVTEVTLQCVPRHKLLEHTFVATMKEVKKNHE
KLLRENKHVRYMWIPYTDTVVVVTCNPLPPQYSEDEKLQPLRNLLREAAP
PEVSGLSFTELRDALLAVDPLDTEWVKRVNQAEAEFWKRSEGYRVGWSDE
ILGFDCGGQQWVSEVAFPAGTLEKPSAADLEYMEELMRLINKEGIPAPAP
IEQRWTAGSSSPMSPAYSPSPDSVFSWVGIIMYLPTEDEEQRKAITEAFR
QYRKLCETRLWDKYGAAEHWAKIEVPEDPEELEALRERLRKRYPGVDKFN
KARRELDPKNILSNDMIDSLFP
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 chain8qmy Chain B 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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PDB8qmy Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		W15 R50 P51 V52 G53 S54 G55 L56 S57 L61 A62 A113 S114 I115 Q118 Q119 G122 Q125 V126 A128 H129 L173 G174 V178 V179 R388 H453 A455
Binding residue
(residue number reindexed from 1)		W6 R41 P42 V43 G44 S45 G46 L47 S48 L52 A53 A104 S105 I106 Q109 Q110 G113 Q116 V117 A119 H120 L164 G165 V169 V170 R354 H419 A421
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 30 18:46:45 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 = '8qmy', asym_id = 'B', bs = 'BS01', title = 'Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8qmy', asym_id='B', bs='BS01', title='Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase')
   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 = '8qmy', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003885,0016020,0016633,0016899,0050660,0071949', uniprot='', pdbid='8qmy', 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>