Structure of PDB 4cwb Chain A Binding Site BS04

Receptor Information
>4cwb Chain A (length=159) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYT
EQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDIL
LYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVF
VDDSVKRYK
Ligand information
Ligand IDX6L
InChIInChI=1S/C19H15N5O2S/c20-18-22-16-15(17(26)24-18)21-19(23-16)27-10-14(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H4,20,21,22,23,24,26)
InChIKeyJPQMPGXXKRYOGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2[nH]c(SCC(=O)c3ccc(cc3)c4ccccc4)nc2C(=O)N1
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=O)CSc3[nH]c4c(n3)C(=O)NC(=N4)N
ACDLabs 12.01O=C(c2ccc(c1ccccc1)cc2)CSc4nc3c(N=C(N)NC3=O)n4
FormulaC19 H15 N5 O2 S
Name2-amino-8-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-1,9-dihydropurin-6-one
ChEMBLCHEMBL3359158
DrugBank
ZINCZINC000223061276
PDB chain4cwb Chain A Residue 1163 [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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PDB4cwb Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		T43 P45 V46 G47 F54 N56 R88 R92 R121 F123
Binding residue
(residue number reindexed from 1)		T44 P46 V47 G48 F55 N57 R89 R93 R122 F124
Annotation score1
Binding affinityMOAD: Kd=0.81uM
PDBbind-CN: -logKd/Ki=6.09,Kd=0.81uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Nov 25 18:05:01 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 = '4cwb', asym_id = 'A', bs = 'BS04', title = 'Structure-Based Design and Development of Functi...in Pyrophosphokinase from Staphylococcus Aureus. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4cwb', asym_id='A', bs='BS04', title='Structure-Based Design and Development of Functi...in Pyrophosphokinase from Staphylococcus Aureus. ')
   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 = '0003848,0009396', uniprot = '', pdbid = '4cwb', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003848,0009396', uniprot='', pdbid='4cwb', 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>