Structure of PDB 3f0q Chain X Binding Site BS02

Receptor Information
>3f0q 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 ID52V
InChIInChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m1/s1
InChIKeyXZXVRKHUCSXVBM-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
CACTVS 3.341COc1cc(cc(c1)c2c(C)cccc2C)[C@H](C)C#Cc3c(C)nc(N)nc3N
ACDLabs 10.04C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1c2cc(cc(c2)OC)[C@H](C)C#Cc3c(nc(nc3N)N)C)C
FormulaC24 H26 N4 O
Name5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
ChEMBLCHEMBL576976
DrugBank
ZINCZINC000040860443
PDB chain3f0q 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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PDB3f0q Predicting resistance mutations using protein design algorithms.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		L5 V6 A7 D27 L28 V31 K32 M42 I50 L54 F92
Binding residue
(residue number reindexed from 1)		L5 V6 A7 D27 L28 V31 K32 M42 I50 L54 F92
Annotation score1
Binding affinityMOAD: Ki=10nM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Nov 26 23:32:13 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 = '3f0q', asym_id = 'X', bs = 'BS02', title = 'Predicting resistance mutations using protein design algorithms.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3f0q', asym_id='X', bs='BS02', title='Predicting resistance mutations using protein design algorithms.')
   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 = '3f0q', asym_id = 'X'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0046654,0050661', uniprot='', pdbid='3f0q', asym_id='X')
    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>