Structure of PDB 3pwk Chain B Binding Site BS02

Receptor Information
>3pwk 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 IDL14
InChIInChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-
InChIKeyPXGZQGDTEZPERC-IZLXSQMJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1CC(CCC1C(=O)O)C(=O)O
CACTVS 3.370OC(=O)[CH]1CC[CH](CC1)C(O)=O
ACDLabs 12.01O=C(O)C1CCC(C(=O)O)CC1
CACTVS 3.370OC(=O)[C@@H]1CC[C@H](CC1)C(O)=O
FormulaC8 H12 O4
Nametrans-cyclohexane-1,4-dicarboxylic acid
ChEMBL
DrugBank
ZINCZINC000100020651
PDB chain3pwk Chain B Residue 368 [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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PDB3pwk Structural Characterization of Inhibitors with Selectivity against Members of a Homologous Enzyme Family.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R99 N127 G159 E220 K223 R245
Binding residue
(residue number reindexed from 1)		R98 N126 G158 E219 K222 R244
Annotation score1
Binding affinityMOAD: Ki=0.45mM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 17:37:20 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 = '3pwk', 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='3pwk', 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 = '3pwk', 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='3pwk', 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>