Structure of PDB 3pwk Chain A Binding Site BS02

Receptor Information
>3pwk Chain A (length=357) 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
ELKFELK
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 A 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 A160 E220 K223 R245
Binding residue
(residue number reindexed from 1)		R98 N126 G158 A159 E219 K222 R244
Annotation score1
Binding affinityMOAD: Ki=0.45mM
PDBbind-CN: -logKd/Ki=3.35,Ki=0.45mM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Fri Nov 15 17:36:24 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 = 'A', 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='A', 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 = 'A'
 /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='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>