Structure of PDB 7x86 Chain A Binding Site BS01

Receptor Information
>7x86 Chain A (length=145) Species: 1876 (Micromonospora sp.) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTVTTINLEDIKEICHTTIRLGGKPESGEAAELPIFLGSSVEFEDELYD
ADGTQIGTAKGTSVIFAEADGTVMQIVSAFDDYTDGGRVTWSGAYTMFPT
DEPKSVPAQGVSGRYRGLSGTRTLQLLERPDPGTSLIRSSLVLNG
Ligand information
Ligand IDA3I
InChIInChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-33,35H,6-9,12,14-15H2,1-5H3,(H,31,36)/t17-,18+,19-,20-,21+,22-,23+,28+,29+,30+/m0/s1
InChIKeyFVMMLTQICWHKRS-MPWKYZDUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@H]1C[C@]2(C=C([C@H](C[C@@]23C(=C(C(=O)[C@]4([C@@H]5CCC[C@@H]([C@H]5C=C[C@H]4C[C@H]1O)O)C)C(=O)N3)O)C)C)C
OpenEye OEToolkits 2.0.7CCC1CC2(C=C(C(CC23C(=C(C(=O)C4(C5CCCC(C5C=CC4CC1O)O)C)C(=O)N3)O)C)C)C
CACTVS 3.385CC[CH]1C[C]2(C)C=C(C)[CH](C)C[C]23NC(=O)C(=C3O)C(=O)[C]4(C)[CH](C[CH]1O)C=C[CH]5[CH](O)CCC[CH]45
CACTVS 3.385CC[C@@H]1C[C@@]2(C)C=C(C)[C@@H](C)C[C@]23NC(=O)C(=C3O)C(=O)[C@]4(C)[C@H](C[C@H]1O)C=C[C@@H]5[C@@H](O)CCC[C@@H]45
FormulaC30 H43 N O5
Name(4S,4aS,6aR,8R,9R,10aS,13S,14aS,18aR,18bR,E)-9-ethyl-4,8,19-trihydroxy-10a,12,13,18a-tetramethyl-2,3,4,4a,6a,7,8,9,10,10a,13,14,18a,18b-tetradecahydro-14a,17-(metheno)benzo[b]naphtho[2,1-h][1]azacyclododecine-16,18(1H,15H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7x86 Chain A Residue 201 [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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PDB7x86 A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.
Resolution2.303 Å
Binding residue
(original residue number in PDB)		V42 Q75 Y95 T100 I137
Binding residue
(residue number reindexed from 1)		V42 Q75 Y95 T100 I137
Annotation score1
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 19:51:58 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 = '7x86', asym_id = 'A', bs = 'BS01', title = 'A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7x86', asym_id='A', bs='BS01', title='A cyclase that catalyses competing 2 + 2 and 4 + 2 cycloadditions.')
   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 = '0016853,0017000', uniprot = '', pdbid = '7x86', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0016853,0017000', uniprot='', pdbid='7x86', 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>