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BioLiP

Structure of PDB 3f0b Chain X Binding Site BS02

Receptor Information
>3f0b Chain X (length=157) Species: 273036 (Staphylococcus aureus RF122) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESI
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand ID53R
InChIInChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChIKeyJPENSYBRTSIYGO-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(cc(c1)c2ccccc2)[C@@H](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccccc3
ACDLabs 10.04C(#CC(c2cc(c1ccccc1)cc(OC)c2)C)c3c(nc(nc3C)N)N
CACTVS 3.341COc1cc(cc(c1)c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
OpenEye OEToolkits 1.5.0Cc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccccc3
FormulaC22 H22 N4 O
Name5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL459177
DrugBankDB07140
ZINCZINC000040392373
PDB chain3f0b Chain X Residue 158 [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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PDB3f0b Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 L20 D27 L28 V31 I50 L54 F92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 L28 V31 I50 L54 F92
Annotation score1
Binding affinityMOAD: ic50=0.061uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri May 23 02:09:19 2025

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>()
   1701     title=pdb2title(pdbid)
   1702     if bs.startswith("BS"):
=> 1703         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)
   1704     else:
   1705         if lig3:
pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '3f0b', asym_id = 'X', bs = 'BS02', title = 'Crystal structures of wild-type and mutant methi...H that may be linked to trimethoprim resistance. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3f0b', asym_id='X', bs='BS02', title='Crystal structures of wild-type and mutant methi...H that may be linked to trimethoprim resistance. ')
   1326         display_ec(ec,csaOrig,csaRenu)
   1327     if go:
=> 1328         display_go(go,uniprot,pdbid,asym_id)
   1329     return pubmed,uniprot
   1330 
global display_go = <function display_go>, go = '0004146,0046654,0050661', uniprot = '', pdbid = '3f0b', asym_id = 'X'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0046654,0050661', uniprot='', pdbid='3f0b', asym_id='X')
    484         '''.replace("$namespace_link",namespace_link
    485           ).replace("$namespace",namespace
=>  486           ).replace("$uniprot",u
    487         ))
    488         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>