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Structure of PDB 4crj Chain A Binding Site BS01

Receptor Information >4crj Chain A (length=159) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYT EQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDIL LYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVF VDDSVKRYK

Ligand information Ligand ID APC InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N ACDLabs 10.04 O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O Formula C11 H18 N5 O12 P3 Name DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER; ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE ChEMBL CHEMBL132722 DrugBank DB02596 ZINC ZINC000008295117 PDB chain 4crj Chain A Residue 1159 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 4crj Structure-Based Design and Development of Functionalized Mercaptoguanine Derivatives as Inhibitors of the Folate Biosynthesis Pathway Enzyme 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase from Staphylococcus Aureus. Resolution 2.0 Å Binding residue (original residue number in PDB) L71 R83 R88 R92 D95 D97 I98 K110 L111 S112 H115 R117 R121 Binding residue (residue number reindexed from 1) L72 R84 R89 R93 D96 D98 I99 K111 L112 S113 H116 R118 R122 Annotation score 3

Gene Ontology --> -->

UnboundLocalError

Python 3.6.8: /usr/bin/python3 Thu May 22 01:23:20 2025

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/BioLiP2/pdb.cgi in <module>()

1701     title=pdb2title(pdbid)

1702     if bs.startswith("BS"):

=> 1703         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

1704     else:

1705         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '4crj', asym_id = 'A', bs = 'BS01', title = 'Structure-Based Design and Development of Functi...in Pyrophosphokinase from Staphylococcus Aureus. '

/var/www/html/BioLiP2/pdb.cgi in display_interaction(pdbid='4crj', asym_id='A', bs='BS01', title='Structure-Based Design and Development of Functi...in Pyrophosphokinase from Staphylococcus Aureus. ')

1326         display_ec(ec,csaOrig,csaRenu)

1327     if go:

=> 1328         display_go(go,uniprot,pdbid,asym_id)

1329     return pubmed,uniprot

1330

global display_go = <function display_go>, go = '0003848,0009396', uniprot = '', pdbid = '4crj', asym_id = 'A'

/var/www/html/BioLiP2/pdb.cgi in display_go(go='0003848,0009396', uniprot='', pdbid='4crj', asym_id='A')

484         '''.replace("$namespace_link",namespace_link

485           ).replace("$namespace",namespace

=>  486           ).replace("$uniprot",u

487         ))

488         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>