Structure of PDB 4d8e Chain A Binding Site BS01

Receptor Information
>4d8e Chain A (length=254) Species: 864568 (Streptococcus pyogenes ATCC 10782) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPVVKSLLNSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVAT
ATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNI
LPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKEN
FGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVID
GADGRNFYHVNWGWGGVSDGFFRLDALNPSALGTGGGAGGFNGYQSAVVG
IKPL
Ligand information
Ligand IDE64
InChIInChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
InChIKeyQPQNJAXBPHVASB-QWRGUYRKSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)NCCCCNC(=[NH2+])N)NC(=O)[C@H](CC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NCCCCNC(=[NH2+])N)NC(=O)C(CC(=O)O)O
CACTVS 3.341CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
CACTVS 3.341CC(C)C[CH](NC(=O)[CH](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
ACDLabs 10.04O=C(O)CC(O)C(=O)NC(C(=O)NCCCCNC(=[NH2+])\N)CC(C)C
FormulaC15 H30 N5 O5
NameN-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE
ChEMBL
DrugBankDB04276
ZINC
PDB chain4d8e Chain A Residue 501 [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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PDB4d8e Ultrahigh and High Resolution Structures and Mutational Analysis of Monomeric Streptococcus pyogenes SpeB Reveal a Functional Role for the Glycine-rich C-terminal Loop.
Resolution1.497 Å
Binding residue
(original residue number in PDB)		Q162 C192 V193 G281 S282 G339 H340
Binding residue
(residue number reindexed from 1)		Q17 C47 V48 G136 S137 G194 H195
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.01,IC50=98nM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Nov 28 05:58:36 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 = '4d8e', asym_id = 'A', bs = 'BS01', title = 'Ultrahigh and High Resolution Structures and Mut...ional Role for the Glycine-rich C-terminal Loop. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='4d8e', asym_id='A', bs='BS01', title='Ultrahigh and High Resolution Structures and Mut...ional Role for the Glycine-rich C-terminal Loop. ')
   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 = '0006508,0008234', uniprot = '', pdbid = '4d8e', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0006508,0008234', uniprot='', pdbid='4d8e', 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>