Structure of PDB 8p84 Chain A Binding Site BS01

Receptor Information
>8p84 Chain A (length=448) Species: 2304039 (Thermoanaerobacterales bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVDVVVVGAGFAGLTAARAVHEAGRSVLVLEARDRVGGRTCTEEHHGTWI
DLGGQWIGPGQDRVAALAAELGVETYPQPTEGDDVVLFGDGEPQRAPDVA
LAFSDEELTAYLELAGALEAIAEKVPLDAPWLAPEAAAWDATTLREWVAG
TGVPDRVAGLFEVAVQAVFAATSAQLSLLHAAHYVHSAGGWSKLTDTEGG
AQQDRLVGGVQPLAERLAARLPDGALRLSTPVRGLAQDGDGVTVRTAGGE
VRARRAIVAVPPTLAGRIDHDPPLPPQRDQLLQHMPQGSVVKFHVIYDEP
WWRAEGLSGTVLCPDEPIGVTFDGTPPAGTPGIVTGFFEGPAAVAAGART
REERRDVVVDVLARTLGERARDVRDYIDRDWSAEPWTRGCYGAHLPPGAW
TVYGPALRVPVGRVHWAGTETAERWTGYIDGAIESGQRAAAEVLAALG
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 chain8p84 Chain A Residue 501 [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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PDB8p84 Discovery and structural characterization of a thermostable bacterial monoamine oxidase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V11 G12 G14 A16 E35 A36 R37 G42 R43 G57 G58 Q59 W60 V236 V264 K296 W385 W390 C394 Y395 G422 T423 G431 Y432 I433 A436
Binding residue
(residue number reindexed from 1)		V7 G8 G10 A12 E31 A32 R33 G38 R39 G53 G54 Q55 W56 V232 V260 K292 W381 W386 C390 Y391 G418 T419 G427 Y428 I429 A432
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Nov 27 12:51:36 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 = '8p84', asym_id = 'A', bs = 'BS01', title = 'Discovery and structural characterization of a thermostable bacterial monoamine oxidase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8p84', asym_id='A', bs='BS01', title='Discovery and structural characterization of a thermostable bacterial monoamine oxidase.')
   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', uniprot = '', pdbid = '8p84', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='8p84', 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>