Structure of PDB 6t28 Chain AAA Binding Site BS01

Receptor Information
>6t28 Chain AAA (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WKKQAEDIKKIFEFKETLGTGAFSEVVLAEEKATGKLFAVKCIPKKALKG
KESSIENEIAVLRKIKHENIVALEDIYESPNHLYLVMQLVSGGELFDRIV
EKGFYTEKDASTLIRQVLDAVYYLHRMGIVHRDLKPENLLYYSQDEESKI
MISDFGLPGYVAPEVLAQKPYSKAVDCWSIGVIAYILLCGYPPFYDKLFE
QILKAEYEFDSPYWDDISDSAKDFIRNLMEKDPNKRYTCEQAARHPWIAG
DTALNKNIHESVSAQIRKNFA
Ligand information
Ligand IDM92
InChIInChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
InChIKeyBWBUPDTUXQDHSX-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCC[C@@H](C3)N)C(=O)N
OpenEye OEToolkits 2.0.7CC(C)c1cc(cc(n1)C(C)C)Nc2c(cnc(n2)N3CCCC(C3)N)C(=O)N
CACTVS 3.385CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[CH](N)C3)cc(n1)C(C)C
CACTVS 3.385CC(C)c1cc(Nc2nc(ncc2C(N)=O)N3CCC[C@H](N)C3)cc(n1)C(C)C
FormulaC21 H31 N7 O
Name2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[2,6-di(propan-2-yl)pyridin-4-yl]amino]pyrimidine-5-carboxamide
ChEMBLCHEMBL4635883
DrugBank
ZINC
PDB chain6t28 Chain AAA Residue 407 [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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PDB6t28 Discovery of Highly Selective Inhibitors of Calmodulin-Dependent Kinases That Restore Insulin Sensitivity in the Diet-Induced Obesityin VivoMouse Model.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		L29 A50 Q99 L100 V101 S102 E105 N149 L151 S164 D165
Binding residue
(residue number reindexed from 1)		L18 A39 Q88 L89 V90 S91 E94 N138 L140 S153 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 N149 D165
Catalytic site (residue number reindexed from 1) D133 K135 N138 D154
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004683 calcium/calmodulin-dependent protein kinase activity
GO:0005515 protein binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006468 protein phosphorylation
GO:0006954 inflammatory response
GO:0007399 nervous system development
GO:0010976 positive regulation of neuron projection development
GO:0016310 phosphorylation
GO:0032793 positive regulation of CREB transcription factor activity
GO:0043065 positive regulation of apoptotic process
GO:0043066 negative regulation of apoptotic process
GO:0050766 positive regulation of phagocytosis
GO:0050773 regulation of dendrite development
GO:0060267 positive regulation of respiratory burst
GO:0071622 regulation of granulocyte chemotaxis
GO:0090023 positive regulation of neutrophil chemotaxis
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:6t28, PDBe:6t28, PDBj:6t28
PDBsum6t28
PubMed32433887
UniProtQ8IU85|KCC1D_HUMAN Calcium/calmodulin-dependent protein kinase type 1D (Gene Name=CAMK1D)

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