Structure of PDB 8aq8 Chain CCC Binding Site BS01

Receptor Information

>8aq8 Chain CCC (length=342) Species: 40324 (Stenotrophomonas maltophilia)

HPPRIAVIGAGPAGLTAALILHRGGHRVSVYEGEASGTQGGTLDLHDDSG
QVALQRAGLLEAFRAVARHEGQEARMGDPWSGEITTGKPEIDRGDLRQLL
LDALPADTVQWGHSLTALVSAQNGHGLRFANGVQREADIVIGADGAWSKV
RAALSTCQPLPTGITFFEGWIAQPAADIAAMVGQGSLFCFGGEEALFVQR
NSRDRLCVYAALKRSSEWLDAQIAQHGIRTLVTGCYTGWATNLRRLLEAC
TDFVRRPIYSLPADFCWTPRDGVTLIGDAAHLMPPVGVGVNLAMLDASDV
AMALCARPDAISAMRDAEVLVRERARALMPDAIEGFQRWFIT

Ligand information

• Ligand ID: FAD
• InChI: InChI=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
• InChIKey: VWWQXMAJTJZDQX-UYBVJOGSSA-N
• SMILES:
  CACTVS 3.341: Cc1cc2N=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 1.5.0: Cc1cc2c(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 1.5.0: Cc1cc2c(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 3.341: Cc1cc2N=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 10.04: O=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
• Formula: C27 H33 N9 O15 P2
• Name: FLAVIN-ADENINE DINUCLEOTIDE
• ChEMBL: CHEMBL1232653
• DrugBank: DB03147
• ZINC: ZINC000008215434
• PDB chain: 8aq8 Chain CCC Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aq8 Tetracycline-modifying enzyme SmTetX from Stenotrophomonas maltophilia.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): I10 G11 G13 P14 A15 E34 G35 R107 S128 L129 D159 Y224 G292 D293 P300 G304 V305
• Binding residue (residue number reindexed from 1): I8 G9 G11 P12 A13 E32 G33 R93 S114 L115 D144 Y209 G277 D278 P285 G289 V290
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 23 07:59:56 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 = '8aq8', asym_id = 'CCC', bs = 'BS01', title = 'Tetracycline-modifying enzyme SmTetX from Stenotrophomonas maltophilia.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8aq8', asym_id='CCC', bs='BS01', title='Tetracycline-modifying enzyme SmTetX from Stenotrophomonas maltophilia.')

   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 = '8aq8', asym_id = 'CCC'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0071949', uniprot='', pdbid='8aq8', asym_id='CCC')

    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>