Structure of PDB 3ps1 Chain A Binding Site BS02

Receptor Information
>3ps1 Chain A (length=300) Species: 714962 (Escherichia coli IHE3034) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDF
PADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPE
IPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPY
NGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEY
LQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMC
GHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAP
Ligand information
Ligand IDZH2
InChIInChI=1S/C21H19N3O4/c1-14(25)19(21(27)24-28)23-20(26)17-10-6-15(7-11-17)4-2-3-5-16-8-12-18(22)13-9-16/h6-14,19,25,28H,22H2,1H3,(H,23,26)(H,24,27)/t14-,19+/m1/s1
InChIKeySNVYDNOGPYZQEV-KUHUBIRLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
CACTVS 3.385C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)NO
ACDLabs 12.01c2c(C(NC(C(O)C)C(=O)NO)=O)ccc(C#CC#Cc1ccc(cc1)N)c2
OpenEye OEToolkits 1.7.6CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
FormulaC21 H19 N3 O4
Name4-[4-(4-aminophenyl)buta-1,3-diyn-1-yl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
ChEMBLCHEMBL1643369
DrugBank
ZINCZINC000066112219
PDB chain3ps1 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3ps1 Syntheses, structures and antibiotic activities of LpxC inhibitors based on the diacetylene scaffold.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L62 C63 E78 H79 T191 I198 G210 S211 F212 A215 H238 K239 D242 H265
Binding residue
(residue number reindexed from 1)		L62 C63 E78 H79 T191 I198 G210 S211 F212 A215 H238 K239 D242 H265
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.17,Ki=67pM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 02:30:18 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 = '3ps1', asym_id = 'A', bs = 'BS02', title = 'Syntheses, structures and antibiotic activities ...pxC inhibitors based on the diacetylene scaffold.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3ps1', asym_id='A', bs='BS02', title='Syntheses, structures and antibiotic activities ...pxC inhibitors based on the diacetylene scaffold.')
   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 = '0008759,0009245', uniprot = '', pdbid = '3ps1', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0008759,0009245', uniprot='', pdbid='3ps1', 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>