Structure of PDB 3fqo Chain A Binding Site BS02

Receptor Information
>3fqo Chain A (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
GKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLYEE
MIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHT
FLHLIRK
Ligand information
Ligand IDN22
InChIInChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKeyNNFDQABYXZBKRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
ACDLabs 10.04n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
FormulaC17 H20 N4 O2
Name5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
ChEMBLCHEMBL485961
DrugBankDB08234
ZINC
PDB chain3fqo Chain A Residue 219 [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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PDB3fqo 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.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 L20 D27 L28 V31 S49 I50 F92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 L20 D27 L28 V31 S49 I50 F92
Annotation score1
Binding affinityMOAD: ic50=0.67uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Feb 17 12:46:34 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>()
   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 = '3fqo', asym_id = 'A', 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='3fqo', asym_id='A', bs='BS02', title='Crystal structures of wild-type and mutant methi...H that may be linked to trimethoprim resistance. ')
   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 = '0004146,0046654,0050661', uniprot = '', pdbid = '3fqo', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0046654,0050661', uniprot='', pdbid='3fqo', 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>