Structure of PDB 6bab Chain B Binding Site BS01

Receptor Information
>6bab Chain B (length=285) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYQLFEELGSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICR
LLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHC
IQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQG
DQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWD
EDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEA
LKHPWICQRSTVASMMHRQETVDCLKKFNARRKLK
Ligand information
Ligand IDD0S
InChIInChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1
InChIKeyOFBABNCAYHDFSH-KRWDZBQOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5
CACTVS 3.385CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
OpenEye OEToolkits 2.0.6CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5
CACTVS 3.385CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5
OpenEye OEToolkits 2.0.6CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5
FormulaC26 H31 N7 O2 S
NameN-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
ChEMBLCHEMBL4210359
DrugBank
ZINC
PDB chain6bab Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bab TBD
Resolution1.91 Å
Binding residue
(original residue number in PDB)		L21 V29 A42 F91 L93 V94 E141 N142 L144 D158
Binding residue
(residue number reindexed from 1)		L8 V12 A25 F74 L76 V77 E124 N125 L127 D141
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 E141 N142 D158 T178
Catalytic site (residue number reindexed from 1) D120 K122 E124 N125 D141 T161
Enzyme Commision number 2.7.11.17: calcium/calmodulin-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bab, PDBe:6bab, PDBj:6bab
PDBsum6bab
PubMed
UniProtQ6PHZ2|KCC2D_MOUSE Calcium/calmodulin-dependent protein kinase type II subunit delta (Gene Name=Camk2d)

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