Structure of PDB 3pyl Chain B Binding Site BS01

Receptor Information
>3pyl Chain B (length=354) Species: 406563 (Streptococcus pneumoniae SP23-BS72) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYTVAVVGATGAVGAQMIKMLEESTLPIDKIRYLASARSAGKSLKFKDQD
ITIEETTETAFEGVDIALFSAGSSTSAKYAPYAVKAGVVVVDNTSYFRQN
PDVPLVVPEVNAHALDAHNGIIACPNCSTIQMMVALEPVRQKWGLDRIIV
STYQAVSGAGMGAILETQRELREVLNDGVKPCDLHAEILPSGGDKKHYPI
AFNALPQIDVFTDNDYTYEEMKMTKETKKIMEDDSIAVSATCVRIPVLSA
HSESVYIETKEVAPIEEVKAAIAAFPGAVLEDDVAHQIYPQAINAVGSRD
TFVGRIRKDLDAEKGIHMWVVSDNLLKGAAWNSVQIAETLHERGLVRPTA
ELKF
Ligand information
Ligand ID2RA
InChIInChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m1/s1
InChIKeyPECYZEOJVXMISF-UWTATZPHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC[C@@H](N)C(O)=O
CACTVS 3.385NC[CH](N)C(O)=O
OpenEye OEToolkits 1.7.6C([C@H](C(=O)O)N)N
ACDLabs 12.01O=C(O)C(N)CN
OpenEye OEToolkits 1.7.6C(C(C(=O)O)N)N
FormulaC3 H8 N2 O2
Name3-amino-D-alanine;
diaminopropanoic acid
ChEMBLCHEMBL420464
DrugBank
ZINCZINC000019363627
PDB chain3pyl Chain B Residue 367 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pyl Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N127 C128 G159 E220 R245
Binding residue
(residue number reindexed from 1)		N126 C127 G158 E219 R244
Annotation score2
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 09:51:27 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 = '3pyl', asym_id = 'B', bs = 'BS01', title = 'Structural Characterization of Inhibitors with S...ty against Members of a Homologous Enzyme Family.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3pyl', asym_id='B', bs='BS01', title='Structural Characterization of Inhibitors with S...ty against Members of a Homologous Enzyme Family.')
   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 = '0004073,0008652,0009086,0009088,0009089,0009097,0016620,0046983,0050661,0051287', uniprot = '', pdbid = '3pyl', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004073,0008652,0009086,0009088,0009089,0009097,0016620,0046983,0050661,0051287', uniprot='', pdbid='3pyl', asym_id='B')
    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>