Structure of PDB 2yab Chain A Binding Site BS01

Receptor Information
>2yab Chain A (length=299) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFKQQKVEDFYDIGEELGSGQFAIVKKCREKSTGLEYAAKFIKKRQSRAS
RRGVCREEIEREVSILRQVLHPNIITLHDVYENRTDVVLILELVSGGELF
DFLAQKESLSEEEATSFIKQILDGVNYLHTKKIAHFDLKPENIMLLDKNI
PIPHIKLIDFGLAHEIEDGVEFKNIFGTPEFVAPEIVNYEPLGLEADMWS
IGVITYILLSGASPFLGDTKQETLANITAVSYDFDEEFFSQTSELAKDFI
RKLLVKETRKRLTIQEALRHPWITPVDTQQAMVRRESVVNLENFKKQYV
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 chain2yab Chain A Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yab Structure of the Dimeric Autoinhibited Conformation of Dapk2, a Pro-Apoptotic Protein Kinase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G20 S21 V27 A40 K42 V96 I160 D161
Binding residue
(residue number reindexed from 1)		G18 S19 V25 A38 K40 V94 I158 D159
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D139 K141 E143 N144 D161 T180
Catalytic site (residue number reindexed from 1) D137 K139 E141 N142 D159 T178
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0044024 histone H2AS1 kinase activity
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0006915 apoptotic process
GO:0016310 phosphorylation
GO:0035556 intracellular signal transduction
GO:1990266 neutrophil migration
GO:2001242 regulation of intrinsic apoptotic signaling pathway
Cellular Component
GO:0005737 cytoplasm
GO:0031410 cytoplasmic vesicle
GO:0034423 autophagosome lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2yab, PDBe:2yab, PDBj:2yab
PDBsum2yab
PubMed21497605
UniProtQ8VDF3|DAPK2_MOUSE Death-associated protein kinase 2 (Gene Name=Dapk2)

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