Structure of PDB 6xak Chain A Binding Site BS03

Receptor Information
>6xak Chain A (length=396) Species: 1463854 (Streptomyces sp. NRRL F-5053) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATLTYPFHDWSQELSPRYAQLRASDAPVCPVVSEGTGDPLWLVTRYATA
VKLLEDSRFSSEAAQASGAPRQEPVELRAPGTRGDAIAMLREAGLRSVLA
DGLGPRAVRRHQGWINDLAETLMSELASREGTFDLAADFVEPLSSALVSR
TLLGELSADERDLLAHCADTGLRFCGVTHEEQVHAFTQMHEFFLEHARRL
AGTPGEHLLKLIAEAPVGPLSDEALAEAGSLLVVAGFPTSSGFLCGALLT
LLRHPDAVQELHAHPERVPSAVEELLRYTPLSTGSVKRMATEDLEIDGVR
IKAGEVVMVSLEAVNHDPDAFEDPDVFRPGREGPMHFGFGRGRHFCPGNR
LARCVIEATVRAVARRPGLRLAVAPEEISWHEGLFFRRPRAIPATW
Ligand information
Ligand IDUYM
InChIInChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKeyDNHODRZUCGXYKU-PMACEKPBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5
ACDLabs 12.01n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5
CACTVS 3.385O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45
CACTVS 3.385O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]1Cc4c[nH]c5ccccc45
FormulaC22 H20 N4 O2
Name(3S,6S)-3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
ChEMBLCHEMBL191011
DrugBank
ZINCZINC000004073922
PDB chain6xak Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xak Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.
Resolution1.479 Å
Binding residue
(original residue number in PDB)		Q68 L80 S235 L236 V239 F391
Binding residue
(residue number reindexed from 1)		Q65 L77 S230 L231 V234 F386
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sun Dec 1 04:52:22 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 = '6xak', asym_id = 'A', bs = 'BS03', title = 'Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='6xak', asym_id='A', bs='BS03', title='Structure and Function of NzeB, a Versatile C-C and C-N Bond-Forming Diketopiperazine Dimerase.')
   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 = '0004497,0005506,0016705,0020037', uniprot = '', pdbid = '6xak', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004497,0005506,0016705,0020037', uniprot='', pdbid='6xak', 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>