Structure of PDB 5znk Chain A Binding Site BS03

Receptor Information

>5znk Chain A (length=562) Species: 1280 (Staphylococcus aureus)

MKQSKVFIPTMRDVPSEAEAQSHRLLLKSGLIKQSTSGIYSYLPLATRVL
NNITAIVRQEMERIDSVEILMPALQQAELWEESGRWGAYGPELMRLQDRH
GRQFALGPTHEELVTSIVRNELKSYKQLPMTLFQIQSKFRDEKRPRFGLL
RGREFIMKDAYSFHADEASLDQTYQDMYQAYSRIFERVGINARPVVADSG
AIGGSHTHEFMALSAIGEDTIVYSKESDYTANIEKAEVVYEPNHKHSTVQ
PLEKIETPNVKTAQELADFLGRPVDEIAKTMIFKVDGEYIMVLVRGHHEI
NDIKLKSYFGTDNIELATQDEIVNLVSLGPVIDKEIKIYADNFVQDLNNL
VVGANEDGYHLINVNVGRDFNVDEYGDFRFILEGEKLSDGSGVAHFAEGI
EVGQVFKLGTKYSESMNATFLDNQGKAQPLIMGCYGIGISRTLSAIVEQN
HDDNGIVWPKSVTPFDLHLISINPKKDDQRELADALYAEFNTKFDVLYDD
RQERAGVKFNDADLIGLPLRIVVGKRASEGIVEVKERLTGDSEEVHIDDL
MTVITNKYDNLK

Ligand information

• Ligand ID: 9G3
• InChI: InChI=1S/C16H17ClFN3O2/c17-13-7-15-12(6-14(13)18)16(23)21(9-20-15)8-11(22)5-10-3-1-2-4-19-10/h6-7,9-10,19H,1-5,8H2/t10-/m0/s1
• InChIKey: LZMOBHASNVDDQN-JTQLQIEISA-N
• SMILES:
  CACTVS 3.385: Fc1cc2C(=O)N(CC(=O)C[CH]3CCCCN3)C=Nc2cc1Cl
  OpenEye OEToolkits 2.0.6: c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)C[C@@H]3CCCCN3
  CACTVS 3.385: Fc1cc2C(=O)N(CC(=O)C[C@@H]3CCCCN3)C=Nc2cc1Cl
  ACDLabs 12.01: c1(F)c(Cl)cc2c(c1)C(=O)N(C=N2)CC(=O)CC3NCCCC3
  OpenEye OEToolkits 2.0.6: c1c2c(cc(c1F)Cl)N=CN(C2=O)CC(=O)CC3CCCCN3
• Formula: C16 H17 Cl F N3 O2
• Name: 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one
• ChEMBL: CHEMBL5178546
• PDB chain: 5znk Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5znk Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
• Resolution: 2.07 Å
• Binding residue (original residue number in PDB): W80 R85 Y89 E92 L93 P108 T109 E111 R140 M157 Y161 F411 G441
• Binding residue (residue number reindexed from 1): W80 R85 Y89 E92 L93 P108 T109 E111 R140 M157 Y161 F406 G436
• Annotation score: 1

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Tue Nov 26 22:29:36 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 = '5znk', asym_id = 'A', bs = 'BS03', title = 'Structure-Guided Design of Halofuginone Derivati...ibitors Against Bacterial Prolyl-tRNA Synthetase.'

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='5znk', asym_id='A', bs='BS03', title='Structure-Guided Design of Halofuginone Derivati...ibitors Against Bacterial Prolyl-tRNA Synthetase.')

   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 = '0000166,0002161,0004812,0004827,0005524,0005737,0006418,0006433', uniprot = '', pdbid = '5znk', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000166,0002161,0004812,0004827,0005524,0005737,0006418,0006433', uniprot='', pdbid='5znk', 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>