Structure of PDB 3qff Chain B Binding Site BS01

Receptor Information

>3qff Chain B (length=377) Species: 592021 (Bacillus anthracis str. A0248)

MTRIILPGKTIGIIGGGQLGRMMALAAKEMGYKIAVLDPTKNSPCAQVAD
IEIVASYDDLKAIQHLAEISDVVTYEFENIDYRCLQWLEKHAYLPQGSQL
LSKTQNRFTEKNAIEKAGLPVATYRLVQNQEQLTEAIAELSYPSVLKTTT
GGYDGKGQVVLRSEADVDEARKLANAAECILEKWVPFEKEVSVIVIRSVS
GETKVFPVAENIHVNNILHESIVPARITEELSQKAIAYAKVLADELELVG
TLAVEMFATADGEIYINELAPRPHNSGHYTQDACETSQFGQHIRAICNLP
LGETNLLKPVVMVNILGEHIEGVLRQVNRLTGCYLHLYGKEEAKAQRKMG
HVNILNDNIEVALEKAKSLHIWDHQEQ

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 3qff Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qff Elucidation of the bicarbonate binding site and insights into the carboxylation mechanism of (N(5))-carboxyaminoimidazole ribonucleotide synthase (PurK) from Bacillus anthracis.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): K147 Q158 W184 V185 F187 E190 H213 N216 E255 F257 N267 E268
• Binding residue (residue number reindexed from 1): K147 Q158 W184 V185 F187 E190 H213 N216 E255 F257 N267 E268
• Annotation score: 2

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sun Nov 24 03:47:51 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 = '3qff', asym_id = 'B', bs = 'BS01', title = 'Elucidation of the bicarbonate binding site and ...leotide synthase (PurK) from Bacillus anthracis. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3qff', asym_id='B', bs='BS01', title='Elucidation of the bicarbonate binding site and ...leotide synthase (PurK) from Bacillus anthracis. ')

   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 = '0004638,0005524,0006189,0046872', uniprot = '', pdbid = '3qff', asym_id = 'B'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004638,0005524,0006189,0046872', uniprot='', pdbid='3qff', 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>