Structure of PDB 3qiy Chain A Binding Site BS02

Receptor Information
>3qiy Chain A (length=391) Species: 441771 (Clostridium botulinum A str. Hall) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDL
GRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVI
IGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEGKFAT
DPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFIDSLQ
ENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSTSGK
FSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVP
KVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTG
Ligand information
Ligand IDQI1
InChIInChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)
InChIKeyDFRQCUSEVBJDPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
ACDLabs 12.01Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
OpenEye OEToolkits 1.7.0c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl
FormulaC18 H20 Cl2 N2 O2
Name4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
ChEMBL
DrugBank
ZINCZINC000066166408
PDB chain3qiy Chain A Residue 432 [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]
PDB3qiy Structural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V68 P69 F163 F194 H223 E224 H227 E262 R363 Y366 N368
Binding residue
(residue number reindexed from 1)		V65 P66 F160 F191 H208 E209 H212 E234 R333 Y336 N338
Annotation score1
Binding affinityMOAD: Ki=4.6uM
PDBbind-CN: -logKd/Ki=5.34,Ki=4.6uM
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Thu Nov 28 04:27:04 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 = '3qiy', asym_id = 'A', bs = 'BS02', title = 'Structural Characterization of Three Novel Hydro...ding Site Resulting from 60/70 Loop Flexibility. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3qiy', asym_id='A', bs='BS02', title='Structural Characterization of Three Novel Hydro...ding Site Resulting from 60/70 Loop Flexibility. ')
   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 = '0004222,0006508,0008270', uniprot = '', pdbid = '3qiy', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004222,0006508,0008270', uniprot='', pdbid='3qiy', 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>