Structure of PDB 4pu5 Chain A Binding Site BS02

Receptor Information
>4pu5 Chain A (length=438) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMSTAKTLTLEMHLGDLMIGELSFDATADTFAVHYTKDWQQSGFPL
SPTIPLDGTGTSNQISMFLVNLLPENKGLDYLIESLGVSKGNTFALIRAI
GLDTAGAIAFVPKGALLPETQLRPIKAEEVIQRIEDPTMWPMEIWDGKPR
LSVAGVQPKLNLFYNGKEFAFAEGTLSSTHIVKFEKYHHLVINEFITMRL
AKVLGMNVANVDIVHFGRYKALCVERFDRRNIPGEQRVLRRHIVDSCQAL
GFSVSKKYERNFGTGRDVKDIREGVSFNRLFSLAAKCRNPVAAKQDMLQW
ALFNLLTGNADAHGKNYSFFMTPSGMEPTPWYDLVSVDMYEDFEQQLAMA
IDDEFDPNSIYAYQLAAFMDGLGLPRNLLISNLTRIARRIPQAIAEVILM
LPPLDEDEASFVAHYKTQLLARCERYLGFVDEVRDVEV
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4pu5 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pu5 The bacterial antitoxin HipB establishes a ternary complex with operator DNA and phosphorylated toxin HipA to regulate bacterial persistence.
Resolution1.834 Å
Binding residue
(original residue number in PDB)		A149 G150 V151 Q152 K154 I176 K178 R221 F222 D223 H308 N311 Y327 D328
Binding residue
(residue number reindexed from 1)		A154 G155 V156 Q157 K159 I181 K183 R226 F227 D228 H313 N316 Y332 D333
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0003677 DNA binding
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0008150 biological_process
GO:0016310 phosphorylation
Cellular Component
GO:0005575 cellular_component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pu5, PDBe:4pu5, PDBj:4pu5
PDBsum4pu5
PubMed25056321
UniProtQ8EIX3|HIPA_SHEON Serine/threonine-protein kinase toxin HipA (Gene Name=hipA)

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