Structure of PDB 4rjj Chain D Binding Site BS02

Receptor Information

>4rjj Chain D (length=553) Species: 1415167 (Bacillus subtilis PY79)

KNRGAELVVDCLVEQGVTHVFGIPGAKIDAVFDALQDKGPEIIVARHEQN
AAFMAQAVGRLTGKPGVVLVTSGPGASNLATGLLTANTEGDPVVALAGNV
IRADRLKRTHQSLDNAALFQPITKYSVEVQDVKNIPEAVTNAFRIASAGQ
AGAAFVSFPQDVVNEVTNTKNVRAVAAPKLGPAADDAISAAIAKIQTAKL
PVVLVGMKGGRPEAIKAVRKLLKKVQLPFVETYQAAGTLSRDLEDQYFGR
IGLFRNQPGDLLLEQADVVLTIGYDPIEYDPKFWNINGDRTIIHLDEIIA
DIDHAYQPDLELIGDIPSTINHIEHDAVKVEFAEREQKILSDLKQYMHEG
EQVPADWKSDRAHPLEIVKELRNAVDDHVTVTCDIGSHAIWMSRYFRSYE
PLTLMISNGMQTLGVALPWAIGASLVKPGEKVVSVSGDGGFLFSAMELET
AVRLKAPIVHIVWNDSTYDMVAFQQLKKYNRTSAVDFGNIDIVKYAESFG
ATGLRVESPDQLADVLRQGMNAEGPVIIDVPVDYSDNINLASDKLPKEFG
ELM

Ligand information

• Ligand ID: TPP
• InChI: InChI=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
• InChIKey: AYEKOFBPNLCAJY-UHFFFAOYSA-O
• SMILES:
  CACTVS 3.341: Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
  OpenEye OEToolkits 1.5.0: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
  OpenEye OEToolkits 1.5.0: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
  CACTVS 3.341: Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
• Formula: C12 H19 N4 O7 P2 S
• Name: THIAMINE DIPHOSPHATE
• ChEMBL: CHEMBL1236376
• ZINC: ZINC000008215517
• PDB chain: 4rjj Chain D Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rjj Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.
• Resolution: 2.34 Å
• Binding residue (original residue number in PDB): I398 G399 S400 H401 Q424 L426 G450 D451 G452 G453 T480 Y481 D482 M483 V484 Y547
• Binding residue (residue number reindexed from 1): I385 G386 S387 H388 Q411 L413 G437 D438 G439 G440 T467 Y468 D469 M470 V471 Y534
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Fri Nov 15 15:59:57 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 = 'D', bs = 'BS02', title = 'Detailed Structure-Function Correlations of Bacillus subtilis Acetolactate Synthase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4rjj', asym_id='D', bs='BS02', 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 = 'D'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0003984,0030976,0034077', uniprot='', pdbid='4rjj', 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>