Structure of PDB 3qj0 Chain A Binding Site BS02

Receptor Information

>3qj0 Chain A (length=395) Species: 441771 (Clostridium botulinum A str. Hall)

GFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYST
DLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNL
VIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEAGK
FATDPAVTLAHELIHAGHRLYGIAINPNRVFEVSFEELRTFGGHDAKFID
SLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSE
DTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFK
INIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT

Ligand information

• Ligand ID: QI3
• InChI: InChI=1S/C17H16Cl2N2O5S/c18-11-1-5-13(6-2-11)26-14-9-16(17(22)20-23)21(10-14)27(24,25)15-7-3-12(19)4-8-15/h1-8,14,16,23H,9-10H2,(H,20,22)/t14-,16+/m1/s1
• InChIKey: WCAWLFZGKDGOEI-ZBFHGGJFSA-N
• SMILES:
  CACTVS 3.370: ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
  OpenEye OEToolkits 1.7.0: c1cc(ccc1OC2CC(N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
  CACTVS 3.370: ONC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
  ACDLabs 12.01: O=S(=O)(c1ccc(Cl)cc1)N3C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3
  OpenEye OEToolkits 1.7.0: c1cc(ccc1O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
• Formula: C17 H16 Cl2 N2 O5 S
• Name: (4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
• ChEMBL: CHEMBL1738870
• ZINC: ZINC000066166409
• PDB chain: 3qj0 Chain A Residue 432

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qj0 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.
• Resolution: 2.301 Å
• Binding residue (original residue number in PDB): P69 F163 F194 H223 E224 H227 E262 Y366 F369
• Binding residue (residue number reindexed from 1): P68 F162 F193 H211 E212 H215 E237 Y341 F344
• Annotation score: 1
• Binding affinity: MOAD: Ki=6.3uM
  PDBbind-CN: -logKd/Ki=5.20,Ki=6.3uM

Gene Ontology

--> -->

UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu Nov 28 04:26:33 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 = '3qj0', 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='3qj0', 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 = '3qj0', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004222,0006508,0008270', uniprot='', pdbid='3qj0', 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>