Structure of PDB 8jqp Chain B Binding Site BS01

Receptor Information
>8jqp Chain B (length=391) Species: 54067 (Xylophilus ampelinus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRTQVGIVGAGPAGLMLAHLLRREGIDAVVIERAAREHVRTRLRAGVLEQ
GTVEMLREAGVGGRIDAVGMEMHAIDFRFGGRSHRLDFHEASGGRRAWVY
PQHEVVTDLMSACDAGDVPILYEAPVERIEGLEDDRARIVFGQDGAAGEI
TCDFVAGCDGFRGVSRGSMPAGIARGYDRIYPFGWLGILADAPPASPDVT
WGCSDRGFAMMSMRSPTVTRLYLQCEPDEDPDAWSDDRIWSELHRRLDVE
GMPSLREGPIRDKGVTAMRSFLSEPMQHGRLFLAGDAAHIVPPTGAKGLN
SAMADIKVLAAALVDHYRHGRSDRLATYSERCLRRMWLVQRFSAALCTMV
HQFPGQNEFVRRLQRADLDYMTGTHAGRLQFAENFTGLPIE
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 chain8jqp Chain B Residue 401 [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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PDB8jqp Protocatechuate hydroxylase is a novel group A flavoprotein monooxygenase with a unique substrate recognition mechanism
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V8 G9 G11 P12 A13 E32 R33 R42 R44 A45 G46 V47 Q102 V126 D159 G160 Y222 D286 P293 A296 K297 G298 L299 N300
Binding residue
(residue number reindexed from 1)		V8 G9 G11 P12 A13 E32 R33 R42 R44 A45 G46 V47 Q102 V126 D159 G160 Y222 D286 P293 A296 K297 G298 L299 N300
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Nov 27 18:25:01 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 = '8jqp', asym_id = 'B', bs = 'BS01', title = 'Protocatechuate hydroxylase is a novel group A f...ase with a unique substrate recognition mechanism'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8jqp', asym_id='B', bs='BS01', title='Protocatechuate hydroxylase is a novel group A f...ase with a unique substrate recognition mechanism')
   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 = '8jqp', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0071949', uniprot='', pdbid='8jqp', asym_id='B')
    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>