Structure of PDB 3d36 Chain A Binding Site BS01

Receptor Information
>3d36 Chain A (length=217) Species: 272567 (Geobacillus stearothermophilus 10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPHMVIRLAASISHEIRNPLTAARGFIQLIEEQPLAADKRRQYARIAIEE
LDRAEAIITDYLTFAKPAPETPEKLNVKLEIERVIDILRPLANMSCVDIQ
ATLAPFSVIGEREKFRQCLLNVMKNAIEAMPNGGTLQVYVSIDNGRVLIR
IADTGVGMTKEQLERLGEPYFTTKGVKGTGLGMMVVYRIIESMNGTIRIE
SEIHKGTTVSIYLPLAS
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3d36 Chain A Residue 500 [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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PDB3d36 How to switch off a histidine kinase: crystal structure of Geobacillus stearothermophilus KinB with the inhibitor Sda
Resolution2.03 Å
Binding residue
(original residue number in PDB)		N324 A328 M357 L365 T371 T372 K373 G377 T378 G379 M382
Binding residue
(residue number reindexed from 1)		N125 A129 M158 L166 T172 T173 K174 G178 T179 G180 M183
Annotation score4
Gene Ontology
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UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Nov 27 16:33:00 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 = '3d36', asym_id = 'A', bs = 'BS01', title = 'How to switch off a histidine kinase: crystal st...us stearothermophilus KinB with the inhibitor Sda'
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3d36', asym_id='A', bs='BS01', title='How to switch off a histidine kinase: crystal st...us stearothermophilus KinB with the inhibitor Sda')
   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 = '0000155,0007165,0016310,0016772', uniprot = '', pdbid = '3d36', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000155,0007165,0016310,0016772', uniprot='', pdbid='3d36', 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>