Structure of PDB 3uqf Chain B Binding Site BS01

Receptor Information
>3uqf Chain B (length=253) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTPEAFLQEAQ
VMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQ
LVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGPIKWTA
PEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYR
MPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPG
ENL
Ligand information
Ligand IDBK5
InChIInChI=1S/C20H21N5O/c1-4-26-16-8-7-13-9-15(6-5-14(13)10-16)18-17-19(21)22-11-23-20(17)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H2,21,22,23)
InChIKeyMJOCJDMQRCJQJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N
CACTVS 3.370CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)C(C)C)N
FormulaC20 H21 N5 O
Name3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine;
RM-1-89
ChEMBLCHEMBL1785021
DrugBank
ZINCZINC000071295693
PDB chain3uqf Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uqf Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 I336 T338 Y340 M341 L393
Binding residue
(residue number reindexed from 1)		L18 V26 A38 K40 I74 T76 Y78 M79 L131
Annotation score1
Binding affinityMOAD: Ki=0.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D124 R126 A128 N129 D142
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3uqf, PDBe:3uqf, PDBj:3uqf
PDBsum3uqf
PubMed22369268
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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