Structure of PDB 8jhe Chain A Binding Site BS01

Receptor Information
>8jhe Chain A (length=508) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENEKIDIAIVGGGVSGVYSAWKLKTKYPNKKIVLFEGGDHIGGRLLSVIP
PGIPNMVAELGGMRILENTQKLIVKLIDDINEKLSQEDQIELYDFPVDQP
QNIAYLRGEHLRLFDFTNDPDKVPYKLSFLEKGNTSGTIIVNAIEQLVPG
ITNTDLTEEERLKMCQEATFEGAPLYTLGFWNLLYRVISGEAYQFSIDSG
GYNSTLVNWNAADAIPWYLSDFGIKPVYKGFKNGFQQVPISLANFFEEDG
GEIRLNAKLEGFEFKNNLFELTIDGEIIEATQLILAMPRRSLDLLTNTSP
KLQEIQSLIGSVTPRPLFKVFTTYSSPWWRNAGYTDSEGGYIPLQSGRTV
TDLPIRQTYYWPKNNGQPSVSGESMLLASYDDGSNIGFWDGLRPKALNQT
WHQYKAPRKMVEELSRQLKQIHDVDYTPAVKNASFRDWGEDPFGGGWNSW
NIGVKSWEVKEKIVHPIDNCSLYICGEAYSDGQGWVEGALQTADIMLKKF
IAVESKTS
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 chain8jhe 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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PDB8jhe Structural and functional analysis of hyper-thermostable ancestral L-amino acid oxidase that can convert Trp derivatives to D-forms by chemoenzymatic reaction.
Resolution2.201 Å
Binding residue
(original residue number in PDB)		V13 G14 V17 S18 E39 G40 G46 R47 L48 G64 G65 M66 R67 F238 K261 L262 M290 S294 L320 W473 F478 G481 G511 E512 G519 W520 V521
Binding residue
(residue number reindexed from 1)		V10 G11 V14 S15 E36 G37 G43 R44 L45 G61 G62 M63 R64 F235 K258 L259 M287 S291 L317 W438 F443 G446 G476 E477 G484 W485 V486
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 05:54:42 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 = '8jhe', asym_id = 'A', bs = 'BS01', title = 'Structural and functional analysis of hyper-ther...rivatives to D-forms by chemoenzymatic reaction. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='8jhe', asym_id='A', bs='BS01', title='Structural and functional analysis of hyper-ther...rivatives to D-forms by chemoenzymatic reaction. ')
   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 = '8jhe', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016491', uniprot='', pdbid='8jhe', 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>