Structure of PDB 6lql Chain A Binding Site BS01

Receptor Information
>6lql Chain A (length=450) Species: 1768805 (Erythrobacteraceae bacterium CCH12-C2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTDADVIVIGAGPSGSYAAKLLHDQGVRVKLVEAKDRVGGRTWSTKSDAP
GGPIDFGGQWIGETHVLLPELGAELGLETVSSVKPGNDLFVFNGDVEVGE
EDQVPSGASWAGELSRSFELLDEVGTRLGWAAPWASEHVGELDSMTVAQW
LEQNVQSSEVRLIHEVMVNILNGASTTEVSMAYWAYFVHQGEGIESLIGT
RSGAQVAWFIGGMGQVTELIADKLGDDVHLNWPVTRIEQDPTGVTVFSGE
RRLRASFAILAAPPSAGSRMIFDPPLPPKRAQLQARAPMGRLAKIQVRYD
EPFWQERGLSGAAFECGDLAFWLFDGSKPTDSLATIVGFIGGKHLDAWHA
LSPNEREKRFIEILVNNFGDKARDVRYVHETDWTVQPWTGGAPVTFMPTG
LLSSAGSALREPVDRLHFAGTEAAPMWSGYIEGALRAGKIAAGDVLARLA
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 chain6lql Chain A Residue 701 [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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PDB6lql Asymmetric Synthesis of a Key Dextromethorphan Intermediate and Its Analogues Enabled by a New Cyclohexylamine Oxidase: Enzyme Discovery, Reaction Development, and Mechanistic Insight.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G13 G15 P16 S17 E36 A37 K38 G43 R44 G60 G61 W63 P236 V237 A269 W386 G423 T424 G432 Y433 I434 A437
Binding residue
(residue number reindexed from 1)		G10 G12 P13 S14 E33 A34 K35 G40 R41 G57 G58 W60 P233 V234 A266 W383 G420 T421 G429 Y430 I431 A434
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 07:49:36 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 = '6lql', asym_id = 'A', bs = 'BS01', title = 'Asymmetric Synthesis of a Key Dextromethorphan I..., Reaction Development, and Mechanistic Insight. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6lql', asym_id='A', bs='BS01', title='Asymmetric Synthesis of a Key Dextromethorphan I..., Reaction Development, and Mechanistic Insight. ')
   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 = '0016491', uniprot = '', pdbid = '6lql', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='6lql', 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>