Structure of PDB 4or7 Chain A Binding Site BS02

Receptor Information
>4or7 Chain A (length=165) Species: 1244085 (Klebsiella pneumoniae CG43) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVVMGRLTWESI
GRPLPGRKNIVISSKPGSDDRVQWVSSVEEAIAACGDVEEIMVIGGGRVY
EQFLPKAQKLYLTHIDAEVEGDTHFPDYDPDEWESVFSEFHDADAQNSHS
YCFEILERRHHHHHH
Ligand information
Ligand ID25U
InChIInChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
InChIKeyUEZKDWYIIOOENX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3
FormulaC19 H18 N6
Name6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
ChEMBLCHEMBL3644523
DrugBank
ZINCZINC000095921196
PDB chain4or7 Chain A Residue 202 [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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PDB4or7 Crystal Structures of Klebsiella pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features for Potency and Selectivity.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		I5 A6 M20 D27 F31 I50 L54 I94
Binding residue
(residue number reindexed from 1)		I5 A6 M20 D27 F31 I50 L54 I94
Annotation score1
Binding affinityMOAD: ic50=23nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 29 01:24:21 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 = '4or7', asym_id = 'A', bs = 'BS02', title = 'Crystal Structures of Klebsiella pneumoniae Dihy...tes Reveal Features for Potency and Selectivity. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4or7', asym_id='A', bs='BS02', title='Crystal Structures of Klebsiella pneumoniae Dihy...tes Reveal Features for Potency and Selectivity. ')
   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 = '4or7', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0046654,0050661', uniprot='', pdbid='4or7', 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>