Structure of PDB 3pyx Chain B Binding Site BS02

Receptor Information
>3pyx Chain B (length=359) 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
ELKFELKLE
Ligand information
Ligand ID12T
InChIInChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyGPNNOCMCNFXRAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1C(=O)O)N)C(=O)O
ACDLabs 12.01O=C(O)c1cc(N)c(C(=O)O)cc1
CACTVS 3.370Nc1cc(ccc1C(O)=O)C(O)=O
FormulaC8 H7 N O4
Name2-aminobenzene-1,4-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000000389863
PDB chain3pyx Chain B Residue 371 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pyx Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R99 G159 E220 K223 R245
Binding residue
(residue number reindexed from 1)		R98 G158 E219 K222 R244
Annotation score1
Binding affinityMOAD: Ki=0.78mM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 22 06:25:12 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 = '3pyx', asym_id = 'B', bs = 'BS02', 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='3pyx', asym_id='B', bs='BS02', 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 = '3pyx', 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='3pyx', 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>