Structure of PDB 3rlb Chain B Binding Site BS01

Receptor Information
>3rlb Chain B (length=177) Species: 746361 (Lactococcus cremoris subsp. cremoris NZ9000) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTA
GLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPL
KLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISG
ILTAIAAFVILIIFVKKFPKLFIHSNY
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 B Residue 187 [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 E38 E84 Y85 H125 W133 Y146 V150
Binding residue
(residue number reindexed from 1)		W29 E33 E79 Y80 H120 W128 Y141 V145
Annotation score5
Binding affinityMOAD: Kd=120pM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Dec 1 04:27:01 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 = 'B', 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='B', 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 = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0005886,0015234,0015888', uniprot='', pdbid='3rlb', asym_id='B')
    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>