Structure of PDB 4rjk Chain D Binding Site BS01

Receptor Information
>4rjk Chain D (length=550) Species: 1415167 (Bacillus subtilis PY79) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KNRGAELVVDCLVEQGVTHVFGIPGAKIDAVFDALQDKGPEIIVARHEQN
AAFMAQAVGRLTGKPGVVLVTSGPGASNLATGLLTANTEGDPVVALAGNV
IRADRLKRTHQSLDNAALFQPITKYSVEVQDVKNIPEAVTNAFRIASAGQ
AGAAFVSFPQDVVNEVTNTKNVRAVAAPKLGPAADDAISAAIAKIQTAKL
PVVLVGMKGGRPEAIKAVRKLLKKVQLPFVETYQAAGTLSRDLEDQYFGR
IGLFRNQPGDLLLEQADVVLTIGYDPIEYDPKFWNDRTIIHLDEIIADID
HAYQPDLELIGDIPSTINHIEHDAVKVEFAEREQKILSDLKQYMHEGEQV
PADWKSDRAHPLEIVKELRNAVDDHVTVTCDIGSHAIWMSRYFRSYEPLT
LMISNGMQTLGVALPWAIGASLVKPGEKVVSVSGDGGFLFSAMELETAVR
LKAPIVHIVWNDSTYDMVAFQQLKKYNRTSAVDFGNIDIVKYAESFGATG
LRVESPDQLADVLRQGMNAEGPVIIDVPVDYSDNINLASDKLPKEFGELM
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 C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rjk Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P37 E61 P87
Binding residue
(residue number reindexed from 1)		P24 E48 P74
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 05:19:19 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 = 'D', 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='D', 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 = 'D'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0030976,0034077', uniprot='', pdbid='4rjk', asym_id='D')
    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>