Structure of PDB 3pfq Chain A Binding Site BS06

Receptor Information
>3pfq Chain A (length=523) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHKFKIHTYSSPTFCDHCGSLLYGLIHQGMKCDTCMMNVHKRCVMNVPSL
CGTDHTERRGRIYIQAHIDREVLIVVVRDAKNLVPMDPNGLSDPYVKLKL
IPDPKSESKQKTKTIKSSLNPEWNETFRFQLKESDKDRRLSVEIWDWDLT
SRNDFMGSLSFGISELQKAGVDGWFKLLSQEEGEYFNVPVPPLTDFNFLM
VLGKGSFGKVMLSERKGTDELYAVKILKKDVVIQDDDVECTMVEKRVLAL
PGKPPFLTQLHSCFQTMDRLYFVMEYVNGGDLMYHIQQVGRFKEPHAVFY
AAEIAIGLFFLQSKGIIYRDLKLDNVMLDSEGHIKIADFGMCKENIWDGV
TTKTFCGTPDYIAPEIIAYQPYGKSVDWWAFGVLLYEMLAGQAPFEGEDE
DELFQSIMEHNVAYPKSMSKEAVAICKGLMTKHPGKRLGCGPEGERDIKE
HAFFRYIDWEKLERKEIQPPYKPKASGRNAENFDRFFTRHPPVLTPPDQE
VIRNIDQSEFEGFSFVNSEFLKP
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 chain3pfq Chain A Residue 800 [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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PDB3pfq Crystal Structure and Allosteric Activation of Protein Kinase C beta II
Resolution4.0 Å
Binding residue
(original residue number in PDB)		M420 Y422 V423 D484
Binding residue
(residue number reindexed from 1)		M274 Y276 V277 D338
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D466 K468 D470 N471 D484 T504
Catalytic site (residue number reindexed from 1) D320 K322 D324 N325 D338 T358
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0003682 chromatin binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004697 diacylglycerol-dependent serine/threonine kinase activity
GO:0004698 calcium,diacylglycerol-dependent serine/threonine kinase activity
GO:0005080 protein kinase C binding
GO:0005246 calcium channel regulator activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008270 zinc ion binding
GO:0030374 nuclear receptor coactivator activity
GO:0035403 histone H3T6 kinase activity
GO:0042393 histone binding
GO:0046872 metal ion binding
GO:0050681 nuclear androgen receptor binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0002250 adaptive immune response
GO:0006325 chromatin organization
GO:0006338 chromatin remodeling
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006468 protein phosphorylation
GO:0006816 calcium ion transport
GO:0006874 intracellular calcium ion homeostasis
GO:0006915 apoptotic process
GO:0007207 phospholipase C-activating G protein-coupled acetylcholine receptor signaling pathway
GO:0009410 response to xenobiotic stimulus
GO:0009749 response to glucose
GO:0010827 regulation of D-glucose transmembrane transport
GO:0010829 negative regulation of D-glucose transmembrane transport
GO:0014059 regulation of dopamine secretion
GO:0016310 phosphorylation
GO:0018894 dibenzo-p-dioxin metabolic process
GO:0030949 positive regulation of vascular endothelial growth factor receptor signaling pathway
GO:0032024 positive regulation of insulin secretion
GO:0033280 response to vitamin D
GO:0035556 intracellular signal transduction
GO:0040008 regulation of growth
GO:0042113 B cell activation
GO:0042488 positive regulation of odontogenesis of dentin-containing tooth
GO:0043123 positive regulation of canonical NF-kappaB signal transduction
GO:0043687 post-translational protein modification
GO:0045471 response to ethanol
GO:0045766 positive regulation of angiogenesis
GO:0045893 positive regulation of DNA-templated transcription
GO:0046627 negative regulation of insulin receptor signaling pathway
GO:0050853 B cell receptor signaling pathway
GO:0050861 positive regulation of B cell receptor signaling pathway
GO:0071322 cellular response to carbohydrate stimulus
GO:0099171 presynaptic modulation of chemical synaptic transmission
GO:2000300 regulation of synaptic vesicle exocytosis
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005813 centrosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0008091 spectrin
GO:0016020 membrane
GO:0031526 brush border membrane
GO:0044305 calyx of Held
GO:0099523 presynaptic cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pfq, PDBe:3pfq, PDBj:3pfq
PDBsum3pfq
PubMed21215369
UniProtP68403|KPCB_RAT Protein kinase C beta type (Gene Name=Prkcb)

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