Structure of PDB 3uqf Chain A Binding Site BS01

Receptor Information
>3uqf Chain A (length=260) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAF
LQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKY
LRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGL
APIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLD
QVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTST
EPQYQPGENL
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 A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3uqf Multiple Determinants for Selective Inhibition of Apicomplexan Calcium-Dependent Protein Kinase CDPK1.
Resolution2.27 Å
Binding residue
(original residue number in PDB)		A293 K295 T338 M341 L393
Binding residue
(residue number reindexed from 1)		A36 K38 T81 M84 L136
Annotation score1
Binding affinityMOAD: Ki=0.2uM
PDBbind-CN: -logKd/Ki=4.70,Ki>20uM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D129 R131 A133 N134 D147
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
View graph for
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)

[Back to BioLiP]