Structure of PDB 3rlb Chain A Binding Site BS01

Receptor Information
>3rlb Chain A (length=176) Species: 746361 (Lactococcus cremoris subsp. cremoris NZ9000) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAG
LVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLK
LAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGI
LTAIAAFVILIIFVKKFPKLFIHSNY
Ligand information
Ligand IDVIB
InChIInChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKeyJZRWCGZRTZMZEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(c(cnc1C)C[n+]2c(c(sc2)CCO)C)N
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
FormulaC12 H17 N4 O S
Name3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM;
THIAMIN;
VITAMIN B1
ChEMBLCHEMBL1547
DrugBankDB00152
ZINCZINC000000049153
PDB chain3rlb Chain A Residue 191 [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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PDB3rlb The structural basis of modularity in ECF-type ABC transporters.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W34 E84 Y85 H125 W133 Y146
Binding residue
(residue number reindexed from 1)		W28 E78 Y79 H119 W127 Y140
Annotation score5
Binding affinityMOAD: Kd=120pM
PDBbind-CN: -logKd/Ki=9.92,Kd=120pM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Nov 28 04:45:28 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 = '3rlb', asym_id = 'A', bs = 'BS01', title = 'The structural basis of modularity in ECF-type ABC transporters.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3rlb', asym_id='A', bs='BS01', title='The structural basis of modularity in ECF-type ABC transporters.')
   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 = '0005886,0015234,0015888', uniprot = '', pdbid = '3rlb', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005886,0015234,0015888', uniprot='', pdbid='3rlb', 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>