Structure of PDB 5kkg Chain A Binding Site BS01

Receptor Information
>5kkg Chain A (length=449) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMEDIKKISIFLAYNVNVDAIKYLKEEDIQKLIEEFGEEEIIEKIEEYPR
KIKEPLDFVARLIHAIKTGKPAAVPLDNEELNKWFDSLFKYDEERMGGQV
GIIANLLAILDLKKVIAYSPLLSKKQAEMFNNDLLYPIVENGKLVLKKPI
EAYKDNDPIKINRIFEFKEGIKFKLGDEKIIAPQANRFIVASRPENLARI
EIKEDLKKYLPEIGEMVDCAILSGYQGIKEKYSDGKTAEYYFKRAKEDIK
LLKKKDIKVHLEFASIQNIKIRKKVVDYILPNVDSVGMDETEIANILNIL
GYEELSEKILKDSKIEDVIEGAKILLDKFNLEVVQVHTIYYILFISKKDN
PLSKEELKKTLEFATILAATKAKLGDIKNIEDLKVGLKVPHNKYGELLKE
IVEKLKKKEDYKIVLIPSRFVENPKSTVGLGDTISTGAFVSYVSLLKKK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain5kkg Chain A Residue 501 [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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PDB5kkg Reconstructed ancestral enzymes reveal that negative selection drove the evolution of substrate specificity in ADP-dependent kinases.
Resolution2.608 Å
Binding residue
(original residue number in PDB)		D288 H336 T337 F422 V423 L432 G433 I436
Binding residue
(residue number reindexed from 1)		D289 H337 T338 F420 V421 L430 G431 I434
Annotation score4
Gene Ontology
--> -->
 
 
UnboundLocalError		Python 3.6.8: /usr/bin/python3
Wed Dec 18 17:37:27 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 = '5kkg', asym_id = 'A', bs = 'BS01', title = 'Reconstructed ancestral enzymes reveal that nega... substrate specificity in ADP-dependent kinases. '
 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='5kkg', asym_id='A', bs='BS01', title='Reconstructed ancestral enzymes reveal that nega... substrate specificity in ADP-dependent kinases. ')
   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 = '0000287,0005737,0005975,0006000,0006096,0008443,0016773', uniprot = '', pdbid = '5kkg', asym_id = 'A'
 /var/www/html/BioLiP/pdb.cgi in display_go(go='0000287,0005737,0005975,0006000,0006096,0008443,0016773', uniprot='', pdbid='5kkg', 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>