Structure of PDB 6a50 Chain A Binding Site BS02

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 A 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)		T377 S378 G401 L403 G427 D428 G429 S430 Y433 N455 T457 Y458 G459 M460 L461
Binding residue
(residue number reindexed from 1)		T377 S378 G401 L403 G427 D428 G429 S430 Y433 N455 T457 Y458 G459 M460 L461
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Dec 2 19:41:42 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 = 'BS02', title = 'A Synthetic Pathway for Acetyl-Coenzyme A Biosynthesis'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6a50', asym_id='A', bs='BS02', 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>