Structure of PDB 3e27 Chain C Binding Site BS01

Receptor Information

>3e27 Chain C (length=189) Species: 1392 (Bacillus anthracis)

MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDI
TSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQ
FHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIP
EFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES

Ligand information

• Ligand ID: DND
• InChI: InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
• InChIKey: SENPVEZBRZQVST-HISDBWNOSA-O
• SMILES:
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
  OpenEye OEToolkits 1.7.6: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
• Formula: C21 H27 N6 O15 P2
• Name: NICOTINIC ACID ADENINE DINUCLEOTIDE;
  DEAMIDO-NAD+
• DrugBank: DB04099
• ZINC: ZINC000008216447
• PDB chain: 3e27 Chain C Residue 191

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3e27 Targeting NAD biosynthesis in bacterial pathogens: Structure-based development of inhibitors of nicotinate mononucleotide adenylyltransferase NadD.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G8 G9 T10 H18 I21 P43 H44 K45 T85 G106 D108 M109 W116 Y117 R133 F152 V154
• Binding residue (residue number reindexed from 1): G8 G9 T10 H18 I21 P43 H44 K45 T85 G106 D108 M109 W116 Y117 R133 F152 V154
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Sat Nov 16 14:34:55 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 = '3e27', asym_id = 'C', bs = 'BS01', title = 'Targeting NAD biosynthesis in bacterial pathogen...otinate mononucleotide adenylyltransferase NadD. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3e27', asym_id='C', bs='BS01', title='Targeting NAD biosynthesis in bacterial pathogen...otinate mononucleotide adenylyltransferase NadD. ')

   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 = '3e27', asym_id = 'C'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0003824,0009058,0009435,0016779', uniprot='', pdbid='3e27', asym_id='C')

    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>