Structure of PDB 4d46 Chain A Binding Site BS02

Receptor Information
>4d46 Chain A (length=238) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEF
AAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLD
GDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAER
AIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIEAVTPIRRT
VTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMN
Ligand information
Ligand IDJ47
InChIInChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
InChIKeyFSWFNCWMADYOIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Cl)O)Oc2ccc(cc2C#N)Br
ACDLabs 12.01Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
CACTVS 3.385Oc1cc(Cl)ccc1Oc2ccc(Br)cc2C#N
FormulaC13 H7 Br Cl N O2
Name5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
ChEMBL
DrugBank
ZINCZINC000221482715
PDB chain4d46 Chain A Residue 1259 [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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PDB4d46 An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G93 A95 L100 Y146 Y156
Binding residue
(residue number reindexed from 1)		G92 A94 L99 Y145 Y155
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Mon Dec 2 04:22:19 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 = '4d46', asym_id = 'A', bs = 'BS02', title = 'An Ordered Water Channel in Staphylococcus Aureu...Mechanism of Substrate Recognition and Reduction.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4d46', asym_id='A', bs='BS02', title='An Ordered Water Channel in Staphylococcus Aureu...Mechanism of Substrate Recognition and Reduction.')
   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 = '0004318,0006633', uniprot = '', pdbid = '4d46', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004318,0006633', uniprot='', pdbid='4d46', 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>