Structure of PDB 1xh9 Chain A Binding Site BS02

Receptor Information
>1xh9 Chain A (length=338) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKH
METGNHYAMKILDKQKVVKLKEIEHTLNEKRILQAVNFPFLVKLEFSFKD
NSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDL
IYRDLKPENLMIDQQGYIKVTDFGLAKRVKGRTWTLCGTPEYLAPEIILS
KGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFS
SDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEA
PFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF
Ligand information
Ligand IDR69
InChIInChI=1S/C28H31N5O4/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/m1/s1
InChIKeyNYQLXXDGJNYPPH-DNQXCXABSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4
CACTVS 3.341CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccncc4)O
OpenEye OEToolkits 1.5.0CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O
ACDLabs 10.04O=C(c1cc(N(C)C)ccc1O)c2ccc(cc2)C(=O)NC4CCCNCC4NC(=O)c3ccncc3
FormulaC28 H31 N5 O4
NameN-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE
ChEMBLCHEMBL1188538
DrugBank
ZINCZINC000013607062
PDB chain1xh9 Chain A Residue 351 [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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PDB1xh9 Design and crystal structures of protein kinase B-selective inhibitors in complex with protein kinase A and mutants
Resolution1.64 Å
Binding residue
(original residue number in PDB)		G50 T51 G52 F54 V57 A70 K72 L74 E84 E91 A123 E127 E170 N171 M173 T183 D184 G186 F327
Binding residue
(residue number reindexed from 1)		G38 T39 G40 F42 V45 A58 K60 L62 E72 E79 A111 E115 E158 N159 M161 T171 D172 G174 F315
Annotation score1
Binding affinityMOAD: Kd=17nM
PDBbind-CN: -logKd/Ki=7.77,Kd=17nM
BindingDB: IC50=30nM
Enzymatic activity
Catalytic site (original residue number in PDB) D166 K168 E170 N171 D184 T201
Catalytic site (residue number reindexed from 1) D154 K156 E158 N159 D172 T189
Enzyme Commision number 2.7.11.11: cAMP-dependent protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004679 AMP-activated protein kinase activity
GO:0004691 cAMP-dependent protein kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0019904 protein domain specific binding
GO:0034237 protein kinase A regulatory subunit binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0001707 mesoderm formation
GO:0006468 protein phosphorylation
GO:0010737 protein kinase A signaling
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0034605 cellular response to heat
GO:1904262 negative regulation of TORC1 signaling
Cellular Component
GO:0001669 acrosomal vesicle
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005952 cAMP-dependent protein kinase complex
GO:0031594 neuromuscular junction
GO:0036126 sperm flagellum
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xh9, PDBe:1xh9, PDBj:1xh9
PDBsum1xh9
PubMed15634010
UniProtP00517|KAPCA_BOVIN cAMP-dependent protein kinase catalytic subunit alpha (Gene Name=PRKACA)

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