Structure of PDB 6a50 Chain A Binding Site BS04

Receptor Information
>6a50 Chain A (length=527) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACV
VGIADGYAQASRKPAFINLHSAAGTGNAMGALSNARTSHSPLIVTAGQQT
RAMIGVEAGETNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAP
QGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSA
SNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFR
GLMPAGIAAISQLLEGHDVVLVIGAPVFRYVFYDPGQYLKPGTRLISVTC
DPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDA
GRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAA
GGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIF
VIMNNGTYGMLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNL
EQLKGSLQEALSAKGPVLIEVSTVSPV
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 chain6a50 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a50 A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N23 P24 E47 H70
Binding residue
(residue number reindexed from 1)		N23 P24 E47 H70
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Dec 2 19:31:40 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 = '6a50', asym_id = 'A', bs = 'BS04', title = 'A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6a50', asym_id='A', bs='BS04', title='A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis')
   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 = '0000287,0003824,0030976', uniprot = '', pdbid = '6a50', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0003824,0030976', uniprot='', pdbid='6a50', 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>