Structure of PDB 3ma6 Chain A Binding Site BS01

Receptor Information
>3ma6 Chain A (length=267) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKES
LLREVQLLKQLDHPNIMKLYEFFEDKGYFYLVGEVYTGGELFDEIISRKR
FSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIID
FGLSTHFESKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSG
CPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMR
ISARDALDHEWIQTYTK
Ligand information
Ligand IDDXR
InChIInChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)
InChIKeyFTICVONBLRGQJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C
CACTVS 3.370CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13
OpenEye OEToolkits 1.7.0CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N
FormulaC16 H18 Br N5
Name3-(3-bromobenzyl)-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1232415
DrugBank
ZINCZINC000058631994
PDB chain3ma6 Chain A Residue 299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ma6 Crystal structure of kinase domain of TgCDPK1 in presence of 3BrB-PP1
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V48 M95 V113 Y114 L164 I177
Binding residue
(residue number reindexed from 1)		V20 M67 V85 Y86 L136 I149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D157 K159 E161 N162 D178 T197
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D150 T168
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3ma6, PDBe:3ma6, PDBj:3ma6
PDBsum3ma6
PubMed
UniProtQ9BJF5

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