Structure of PDB 6se3 Chain E Binding Site BS01

Receptor Information
>6se3 Chain E (length=528) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKVAIIGAGVSGLASIRSCLEEGLEPTCFERSDDIGGLWKFSDHAEEGRA
SIYQSVFTNSSKEMMCFPDFPYPDDFPNFMHNSKLQEYITAFAKEKNLLK
YIQFKTLVSSVNKRPDFSVTGQWDVTTEKDGKKESAVFDAVMICSGHHVY
PNLPKESFPGLKHFKGKCFHSRDYKEPGIFKGKRVLVIGLGNSGCDIATE
LSHTAEKVIISSRSGSWVMSRVWDDGYPWDMLFITRFETFLKNSLPTAIS
DWWYMKQMNARFKHENYGLMPLNGTLRKEPVFNDELPARILCGTVSIKPN
VKEFTETSAIFEDGTVFEAIDCVIFATGYGYAYPFLDDSIIKSRNNEVTL
FKGIFPPLLEKPTLAVIGLVQSLGATIPTTDLQARWAAKVFANSCTLPTT
NEMMDDIDEKMGKKLKWFGQSQTLQTDYITYMDELGSFIGAKPNIPWLFL
TDPQLALEVFFGPCSPYQFRLMGPGKWDGARNAILTQWDRTLKPTRTRAV
GEAKRPSLFYNLLKILLFPVLLLAVLLA
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 chain6se3 Chain E 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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PDB6se3 Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I8 G9 G11 S13 F31 E32 R33 G39 L40 W41 R51 T60 N61 S62 L109 V110 C146 S147 H150 A377 T378
Binding residue
(residue number reindexed from 1)		I6 G7 G9 S11 F29 E30 R31 G37 L38 W39 R49 T58 N59 S60 L107 V108 C144 S145 H148 A375 T376
Annotation score2
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 23 03:25:30 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 = '6se3', asym_id = 'E', bs = 'BS01', title = 'Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6se3', asym_id='E', bs='BS01', title='Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.')
   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 = '0004499,0050660,0050661', uniprot = '', pdbid = '6se3', asym_id = 'E'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004499,0050660,0050661', uniprot='', pdbid='6se3', asym_id='E')
    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>