Structure of PDB 6sem Chain C Binding Site BS01

Receptor Information
>6sem Chain C (length=520) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGLWRFKENVEDGR
ASIYQSVITNTSKEMSCFSDFPMPEHFPNFLHNSKLLEYFRIFAKKFDLL
KYIQFQTTVLSVKKCPDGQWEIVTESNGKEQSAVFDAVMVCSGHHILPHI
PLQSFPGIERFKGQYFHSRQYKHPEGFEGKRILVIGIGNSASDIAVELSK
KAAQVFISTRHGSWVMSRISDDGYPWDMVFHTRFSSMLRNVLPRTVVKWM
MEQQMNRWFNHENYGLEPQNKYLMKEPVLNDDLPSRLLYGAIKVKSRVKE
LTETSAIFEDGTVEEDIDVIVFATGYTFSFPFLEDSLVKVENNMVSLYKY
MFPPHLEKPTLACIGLIQPLGSIFPTVELQARWVTRVFKGLCTLPSESTM
MADIIKRNEKRIDLFGESQSQILQTNYIDYLDELALEIGAKPDLLSLLLK
DPKLAMKLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALK
ALLKILGLLAVVVAFFFQLQ
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 chain6sem Chain C 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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PDB6sem Ancestral-sequence reconstruction unveils the structural basis of function in mammalian FMOs.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G9 G11 V12 S13 F31 E32 R33 G39 L40 W41 T60 N61 T62 T109 V110 S147 S377 I378 F379
Binding residue
(residue number reindexed from 1)		G8 G10 V11 S12 F30 E31 R32 G38 L39 W40 T59 N60 T61 T108 V109 S142 S372 I373 F374
Annotation score2
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Nov 17 00:23:17 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 = '6sem', asym_id = 'C', 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='6sem', asym_id='C', 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 = '6sem', asym_id = 'C'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004499,0050660,0050661', uniprot='', pdbid='6sem', asym_id='C')
    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>