Structure of PDB 4rjj Chain E Binding Site BS01

Receptor Information
>4rjj Chain E (length=555) Species: 1415167 (Bacillus subtilis PY79) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKNRGAELVVDCLVEQGVTHVFGIPGAKIDAVFDALQDKGPEIIVARHEQ
NAAFMAQAVGRLTGKPGVVLVTSGPGASNLATGLLTANTEGDPVVALAGN
VIRADRLKRTHQSLDNAALFQPITKYSVEVQDVKNIPEAVTNAFRIASAG
QAGAAFVSFPQDVVNEVTNTKNVRAVAAPKLGPAADDAISAAIAKIQTAK
LPVVLVGMKGGRPEAIKAVRKLLKKVQLPFVETYQAAGTLSRDLEDQYFG
RIGLFRNQPGDLLLEQADVVLTIGYDPIEYDPKFWNINGDRTIIHLDEII
ADIDHAYQPDLELIGDIPSTINHIEHDAVKVEFAEREQKILSDLKQYMHE
GEQVPADWKSDRAHPLEIVKELRNAVDDHVTVTCDIGSHAIWMSRYFRSY
EPLTLMISNGMQTLGVALPWAIGASLVKPGEKVVSVSGDGGFLFSAMELE
TAVRLKAPIVHIVWNDSTYDMVAFQQLKKYNRTSAVDFGNIDIVKYAESF
GATGLRVESPDQLADVLRQGMNAEGPVIIDVPVDYSDNINLASDKLPKEF
GELMK
Ligand information
Ligand IDTPP
InChIInChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1
InChIKeyAYEKOFBPNLCAJY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
FormulaC12 H19 N4 O7 P2 S
NameTHIAMINE DIPHOSPHATE
ChEMBLCHEMBL1236376
DrugBank
ZINCZINC000008215517
PDB chain4rjj Chain E 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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PDB4rjj Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		I398 G399 S400 H401 L426 G450 D451 G452 G453 T480 Y481 D482 M483 V484 Y547
Binding residue
(residue number reindexed from 1)		I386 G387 S388 H389 L414 G438 D439 G440 G441 T468 Y469 D470 M471 V472 Y535
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 15:48:51 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 = '4rjj', asym_id = 'E', bs = 'BS01', title = 'Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4rjj', asym_id='E', bs='BS01', title='Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.')
   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 = '0000287,0003824,0003984,0030976,0034077', uniprot = '', pdbid = '4rjj', asym_id = 'E'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0030976,0034077', uniprot='', pdbid='4rjj', asym_id='E')
    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>