Structure of PDB 2qtn Chain B Binding Site BS01

Receptor Information
>2qtn Chain B (length=189) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDI
TSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQ
FHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIP
EFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
Ligand information
Ligand IDNCN
InChIInChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/t7-,8-,9-,10-/m1/s1
InChIKeyJOUIQRNQJGXQDC-ZYUZMQFOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)O
ACDLabs 10.04[O-]P(=O)(O)OCC2OC([n+]1cc(ccc1)C(=O)O)C(O)C2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)[O-])O)O)C(=O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)([O-])=O)[n+]2cccc(c2)C(O)=O
FormulaC11 H14 N O9 P
NameNICOTINATE MONONUCLEOTIDE;
NAMN
ChEMBL
DrugBankDB02382
ZINC
PDB chain2qtn Chain B Residue 191 [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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PDB2qtn Kinetic and X-ray structural evidence for negative cooperativity in substrate binding to nicotinate mononucleotide adenylyltransferase (NMAT) from Bacillus anthracis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G8 G9 Y84 T85 W116
Binding residue
(residue number reindexed from 1)		G8 G9 Y84 T85 W116
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.42,Kd=382uM
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 13:42:41 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 = '2qtn', asym_id = 'B', bs = 'BS01', title = 'Kinetic and X-ray structural evidence for negati...nylyltransferase (NMAT) from Bacillus anthracis. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='2qtn', asym_id='B', bs='BS01', title='Kinetic and X-ray structural evidence for negati...nylyltransferase (NMAT) 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 = '0003824,0009058,0009435,0016779', uniprot = '', pdbid = '2qtn', asym_id = 'B'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003824,0009058,0009435,0016779', uniprot='', pdbid='2qtn', 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>