Structure of PDB 2g9z Chain A Binding Site BS05

Receptor Information
>2g9z Chain A (length=297) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SELIEQVIEQPDSLIISPPSYNHIQPFVYLHNVLLILNQKITIDLISLWK
KCEIIVCADGGANSLYEYFNLQRSDYIPDYIVGDFDSISPDVKTYYESHG
SKIIRQSSQYYNDFTKSIHCIQLHYQLNHTKENWFESIDEVDGLAKLWNG
LNNSSDVVVDIDITIYVLNAIGGRFDQTVQSINQLYIMNEDYPKVTVFFI
TTNDIIFLLKKGVNYISYKNRLMFHKDNGSSPTPTCGLLPLSNKTPIILN
SYGLKYDMRNWKTEMLGQVSSSNRISGETGFIVECSDDIVMNIEIDV
Ligand information
Ligand IDVNP
InChIInChI=1S/C12H19N5O6P2S/c1-8-11(3-4-23-25(21,22)16-24(18,19)20)26-7-17(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,16,18,19,20,21,22)/p+1
InChIKeyLWNISHVQCROCTL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
CACTVS 3.341Cc1ncc(C[n+]2csc(CCO[P](O)(=O)N[P](O)(O)=O)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(NP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N
OpenEye OEToolkits 1.5.0Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@](=O)(NP(=O)(O)O)O
FormulaC12 H20 N5 O6 P2 S
Name3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-(2-{[HYDROXY(PHOSPHONOAMINO)PHOSPHORYL]OXY}ETHYL)-4-METHYL-1,3-THIAZOL-3-I UM;
THIAMIN-PNP;
[2-[3-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YL)METHYL]-4-METHYL-1-THIA-3-AZON IACYCLOPENTA-2,4-DIEN-5-YL]ETHOXY-HYDROXY-PHOSPHORYL]AMINOPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000036470935
PDB chain2g9z Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2g9z Structural characterization of CA1462, the Candida albicans thiamine pyrophosphokinase.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		D113 D115 Q138 Y139 Y140 N141 D142 R203
Binding residue
(residue number reindexed from 1)		D84 D86 Q109 Y110 Y111 N112 D113 R174
Annotation score3
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Sat Nov 16 03:52:31 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 = '2g9z', asym_id = 'A', bs = 'BS05', title = 'Structural characterization of CA1462, the Candida albicans thiamine pyrophosphokinase.'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='2g9z', asym_id='A', bs='BS05', title='Structural characterization of CA1462, the Candida albicans thiamine pyrophosphokinase.')
   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 = '0004788,0005524,0006772,0009229,0030975', uniprot = '', pdbid = '2g9z', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004788,0005524,0006772,0009229,0030975', uniprot='', pdbid='2g9z', 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>