Structure of PDB 4yuq Chain A Binding Site BS05

Receptor Information
>4yuq Chain A (length=462) Species: 5802 (Eimeria tenella) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLAATPGMFVQHSTAAFSDRYKGQRVLGKGSFGEVILCKDKVTGQEYAVK
VISKRQLLLKEVELLKKLDHPNIMKLYEFFEDKGYFYLVTEVYTGGELFD
EIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLENKRKD
ANIRIIDFGLSTHFESTKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGV
ILYILLSGCPPFNGANEFDILKKVEKGKFTFDLPQWKKVSEPAKDLIRKM
LAYVPTMRISARDALEHEWLKTTDDSIDVPSLESTILNIRQFQGTQKLAA
AALLYMGSKLTTNEETVELNKIFQRMDKNGDGQLDKQELMEGYVELMKLK
GEDVSALDQSAIEFEVEQVLDAVDFDKNGFIEYSEFVTVAMDRKTLLSRQ
RLERAFGMFDADGSGKISSSELATIFGVSEVDSETWRRVLAEVDRNNDGE
VDFEEFRQMLLK
Ligand information
Ligand IDKS1
InChIInChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
InChIKeyNVRXTLZYXZNATH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(nc(c3cnc4[nH]ccc4c3)c12)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N
FormulaC17 H17 N7
Name1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1081312
DrugBankDB08052
ZINCZINC000020148984
PDB chain4yuq Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yuq CDPK is a druggable target in the apicomplexan parasite Eimeria
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L34 G35 V42 A55 K57 E76 M89 L103 T105 Y108 L158 I171 D172
Binding residue
(residue number reindexed from 1)		L27 G28 V35 A48 K50 E61 M74 L88 T90 Y93 L143 I156 D157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 E155 N156 D172 T191
Catalytic site (residue number reindexed from 1) D136 K138 E140 N141 D157 T176
Enzyme Commision number ?
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:0005509 calcium ion binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0009931 calcium-dependent protein serine/threonine kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0035556 intracellular signal transduction
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4yuq, PDBe:4yuq, PDBj:4yuq
PDBsum4yuq
PubMed
UniProtQ3HNM4

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