Structure of PDB 4rjk Chain A Binding Site BS01

Receptor Information
>4rjk Chain A (length=552) Species: 1415167 (Bacillus subtilis PY79) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRGAELVVDCLVEQGVTHVFGIPGAKIDAVFDALQDKGPEIIVARHEQNA
AFMAQAVGRLTGKPGVVLVTSGPGASNLATGLLTANTEGDPVVALAGNVI
RADRLKRTHQSLDNAALFQPITKYSVEVQDVKNIPEAVTNAFRIASAGQA
GAAFVSFPQDVVNEVTNTKNVRAVAAPKLGPAADDAISAAIAKIQTAKLP
VVLVGMKGGRPEAIKAVRKLLKKVQLPFVETYQAAGTLSRDLEDQYFGRI
GLFRNQPGDLLLEQADVVLTIGYDPIEYDPKFWNINGDRTIIHLDEIIAD
IDHAYQPDLELIGDIPSTINHIEHDAVKVEFAEREQKILSDLKQYMHEGE
QVPADWKSDRAHPLEIVKELRNAVDDHVTVTCDIGSHAIWMSRYFRSYEP
LTLMISNGMQTLGVALPWAIGASLVKPGEKVVSVSGDGGFLFSAMELETA
VRLKAPIVHIVWNDSTYDMVAFQQLKKYNRTSAVDFGNIDIVKYAESFGA
TGLRVESPDQLADVLRQGMNAEGPVIIDVPVDYSDNINLASDKLPKEFGE
LM
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 chain4rjk 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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PDB4rjk Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G399 S400 H401 L426 G450 D451 G452 G453 T480 Y481 M483 V484 Y547
Binding residue
(residue number reindexed from 1)		G385 S386 H387 L412 G436 D437 G438 G439 T466 Y467 M469 V470 Y533
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 23 09:24:35 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 = '4rjk', asym_id = 'A', bs = 'BS01', title = 'Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4rjk', asym_id='A', 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 = '4rjk', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0030976,0034077', uniprot='', pdbid='4rjk', 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>