Structure of PDB 4ih8 Chain A Binding Site BS01

Receptor Information
>4ih8 Chain A (length=433) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKE
SLLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRK
RFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKDANIRIIDF
GLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSG
CPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMR
ISARDALDHEWIQTYTVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTS
QDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMRASAVEHEVDQVLDA
EYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSTELATIFGVSDV
DSETWKSVLSEVDKNGEVDFDEFQQMLLKLCGN
Ligand information
Ligand IDB43
InChIInChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKeyFMETVQKSDIOGPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
FormulaC23 H22 N4 O
Name4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane;
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL47940
DrugBank
ZINCZINC000002541690
PDB chain4ih8 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ih8 Crystal structure of TgCDPK1 with inhibitor bound
Resolution2.877 Å
Binding residue
(original residue number in PDB)		V65 A78 K80 M112 L126 E129 Y131 L181 D195 F196
Binding residue
(residue number reindexed from 1)		V21 A34 K36 M68 L82 E85 Y87 L137 D149 F150
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D174 K176 E178 N179 D195 T214
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D149 T168
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: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:4ih8, PDBe:4ih8, PDBj:4ih8
PDBsum4ih8
PubMed
UniProtQ9BJF5

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