Structure of PDB 3nix Chain B Binding Site BS01

Receptor Information
>3nix Chain B (length=400) Species: 269798 (Cytophaga hutchinsonii ATCC 33406) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLVIGAGPAGTVAASLVNKSGFKVKIVEKQKFPRFVIGESLLPRCMEHL
DEAGFLDAVKAQGFQQKFGAKFVRGKEIADFNFSDQFSNGWNWTWQVPRG
NFDKTLADEAARQGVDVEYEVGVTDIKFFGTDSVTTIEDINGNKREIEAR
FIIDASGYGRVIPRMFGLDKPSGFESRRTLFTHIKDVKRPVGNRITAVVH
KPKVWIWVIPFSNGNTSVGFVGEPSYFDEYTGTPEERMRAMIANEGHIAE
RFKSEEFLFEPRTIEGYAISASKLYGDGFVLTGNATEFLDPIFSSGATFA
MESGSKGGKLAVQFLKGEEVNWEKDFVEHMMQGIDTFRSFVTGWYDGTLH
AVFFAKNPDPDHKRMICSVLAGYVWDKNNPFVKKHNTILKTLAKVIQMGE
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 chain3nix Chain B Residue 502 [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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PDB3nix Crystal structure of flavoprotein/dehydrogenase from Cytophaga hutchinsonii.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 P15 A16 V34 E35 K36 R41 I44 G45 E46 S47 R105 G128 V129 S162 G163 Y164 V167 W218 N295 F299 P302 S305 G307 A308 A311
Binding residue
(residue number reindexed from 1)		I5 G6 G8 P9 A10 V28 E29 K30 R35 I38 G39 E40 S41 R99 G122 V123 S156 G157 Y158 V161 W207 N284 F288 P291 S294 G296 A297 A300
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Feb 20 05:56:02 2025

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 = '3nix', asym_id = 'B', bs = 'BS01', title = 'Crystal structure of flavoprotein/dehydrogenase from Cytophaga hutchinsonii.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3nix', asym_id='B', bs='BS01', title='Crystal structure of flavoprotein/dehydrogenase from Cytophaga hutchinsonii.')
   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 = '0071949', uniprot = '', pdbid = '3nix', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0071949', uniprot='', pdbid='3nix', 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>