Structure of PDB 7md3 Chain G Binding Site BS01

Receptor Information
>7md3 Chain G (length=232) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKEVEMRLKSIKNIEKITKTMKIVASTRLSKAEKAKISAKKMDEAEQL
FYKNAELIVAITSDKGLCGSIHSQLAKAVRRHLIVTIGDKIKMQLLRTHP
NNIKLSINGIGKDAPTFQESALIADKLLSVMKAGTYPKISIFYNDPVSSL
SFEPSEKPIFNVPRDLFEYTLANQMLTAMAQGYAAEISARRNAMDNASKN
AGDMINRYSILYNRTRQAVITNELVDIITGAS
Ligand information
Ligand IDZH7
InChIInChI=1S/C58H96O21/c1-29-17-16-18-40(59)43(69-13)25-45(76-55(65)33(5)23-31(3)21-30(2)22-32(4)41(20-19-29)77-56-51(63)50(62)52(71-15)37(9)74-56)53(64)58(67)35(7)48(60)34(6)42(79-58)24-39(28-68-12)75-47-27-57(11,66)54(38(10)73-47)78-46-26-44(70-14)49(61)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,35-,36-,37+,38+,39-,40+,41-,42-,43+,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1
InChIKeyWILMROCKORZEMQ-AIUMZUNXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C=C(C=C(C=C(C(=O)OC(CC(C(CCC=C(C=CC1OC2C(C(C(C(O2)C)OC)O)O)C)O)OC)C(C3(C(C(C(C(O3)CC(COC)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)O)OC)(C)O)C)O)C)O)O)C)C)C
CACTVS 3.385COC[C@@H](C[C@H]1O[C@](O)([C@H](C)[C@@H](O)[C@H]1C)[C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(C)\C=C(/C)C(=O)O2)O[C@H]4C[C@](C)(O)[C@@H](O[C@H]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@H](C)O4
ACDLabs 12.01OC(C1CC(OC)C(O)CCC=C(C)C=CC(OC2OC(C)C(OC)C(O)C2O)C(C)C=C(C)C=C(C)C=C(C)C(=O)O1)C1(O)OC(CC(COC)OC2CC(C)(O)C(OC3CC(OC)C(O)C(C)O3)C(C)O2)C(C)C(O)C1C
CACTVS 3.385COC[CH](C[CH]1O[C](O)([CH](C)[CH](O)[CH]1C)[CH](O)[CH]2C[CH](OC)[CH](O)CCC=C(C)C=C[CH](O[CH]3O[CH](C)[CH](OC)[CH](O)[CH]3O)[CH](C)C=C(C)C=C(C)C=C(C)C(=O)O2)O[CH]4C[C](C)(O)[CH](O[CH]5C[CH](OC)[CH](O)[CH](C)O5)[CH](C)O4
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C(/C=C(/C=C(/C(=O)O[C@@H](C[C@@H]([C@H](CC/C=C(/C=C/[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)OC)O)O)\C)O)OC)[C@H]([C@]3([C@@H]([C@H]([C@H]([C@H](O3)C[C@H](COC)O[C@H]4C[C@]([C@H]([C@@H](O4)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)OC)(C)O)C)O)C)O)O)\C)\C)\C
FormulaC58 H96 O21
Name(3~{E},5~{E},7~{E},9~{R},10~{R},11~{E},13~{E},17~{S},18~{S},20~{S})-18-methoxy-20-[(~{R})-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(2~{R})-3-methoxy-2-[(2~{R},4~{S},5~{S},6~{S})-5-[(2~{S},4~{R},5~{R},6~{R})-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4,6-dimethyl-4-oxidanyl-oxan-2-yl]oxy-propyl]-3,5-dimethyl-2,4-bis(oxidanyl)oxan-2-yl]-oxidanyl-methyl]-10-[(2~{R},3~{S},4~{S},5~{R},6~{S})-5-methoxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-17-oxidanyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one;
Apoptolidin A
ChEMBLCHEMBL4096158
DrugBank
ZINC
PDB chain7md3 Chain G Residue 301 [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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PDB7md3 A Family of Glycosylated Macrolides Selectively Target Energetic Vulnerabilities in Leukemia
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I16 I19 M23 R30 K81 L83 R233
Binding residue
(residue number reindexed from 1)		I16 I19 M23 R30 K65 L67 R190
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Tue Dec 3 02:33:19 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 = '7md3', asym_id = 'G', bs = 'BS01', title = 'A Family of Glycosylated Macrolides Selectively Target Energetic Vulnerabilities in Leukemia'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='7md3', asym_id='G', bs='BS01', title='A Family of Glycosylated Macrolides Selectively Target Energetic Vulnerabilities in Leukemia')
   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 = '0015986,0045261,0046933', uniprot = '', pdbid = '7md3', asym_id = 'G'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0015986,0045261,0046933', uniprot='', pdbid='7md3', asym_id='G')
    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>