Structure of PDB 7e2v Chain A Binding Site BS01

Receptor Information
>7e2v Chain A (length=500) Species: 3498 (Morus alba) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HESFLECLTTRISESIIYTKDNPSYSTILNSTSLNPRFFPSSARYPLLIV
TPLHASHVQATVHCAKKHGIQIRIRSGGHDYEGLSYMSNVTFAIVDLRNL
SSIDVDVKRKSAWVQSGATLGELHYWIAKKSQNLAFPGVVGHTVGIGGML
GAGGYGYSSRKYGLSADNILDAQLIDVRGRILNRKSMGEDLFWAIRGGGA
GSFGIVLAWKVRLVDVPSKVTVFTAIRDWDNNATKKFIHRYQRRIAKVDK
DLTIIVRFLTASITDEKGSKKIQISTFITATYHGSQDRLLSLMEKEFPEL
GLLAKECAEGAWVQSILYFNLSLDVLLNRTLNFEWRAFKIKSDYLKKPIP
DQVLENLLVKLYEEDIGETFVEFFPYGGKLDEISESEIPCPHRAGNLYNL
RYMVLWKEGQNATAVNKHLSWIRRAYNYMTPYVSKNPRGAFLNFRDLDIG
TNPNNYIKQASNWGTKYFKNNFYKLIYVKTIVDPTNFFTYEQSIPSLLPH
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 chain7e2v Chain A 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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PDB7e2v Enzymatic control of endo- and exo-stereoselective Diels-Alder reactions with broad substrate scope.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		I111 R112 S113 G114 G115 H116 D117 Y118 S122 V176 V177 V181 G182 G184 G185 Y192 G238 V243 N485
Binding residue
(residue number reindexed from 1)		I74 R75 S76 G77 G78 H79 D80 Y81 S85 V139 V140 V144 G145 G147 G148 Y155 G201 V206 N443
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 14:18:04 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 = '7e2v', asym_id = 'A', bs = 'BS01', title = 'Enzymatic control of endo- and exo-stereoselective Diels-Alder reactions with broad substrate scope.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7e2v', asym_id='A', bs='BS01', title='Enzymatic control of endo- and exo-stereoselective Diels-Alder reactions with broad substrate scope.')
   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 = '0016491,0050660,0071949', uniprot = '', pdbid = '7e2v', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491,0050660,0071949', uniprot='', pdbid='7e2v', 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>