Structure of PDB 4k11 Chain A Binding Site BS01

Receptor Information
>4k11 Chain A (length=448) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIP
SNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGA
YCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKH
ADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWM
GTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEP
IYIVGEYMSKGSLLDFLKGETGKYLRLPQLVDMAAQIASGMAYVERMNYV
HRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEA
ALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPC
PPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQPGE
Ligand information
Ligand ID0J9
InChIInChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
InChIKeyXSHQBIXMLULFEV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
CACTVS 3.370CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
ACDLabs 12.01n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N
FormulaC19 H19 N5
Name1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL264406
DrugBank
ZINCZINC000002576349
PDB chain4k11 Chain A Residue 601 [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]
PDB4k11 The structure of 1NA in complex with Src T338G
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L273 V281 A293 K295 Y340 M341 L393 D404
Binding residue
(residue number reindexed from 1)		L190 V198 A210 K212 Y257 M258 L310 D321
Annotation score1
Binding affinityBindingDB: IC50=1300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404 F424
Catalytic site (residue number reindexed from 1) D303 R305 A307 N308 D321 F341
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:4k11, PDBe:4k11, PDBj:4k11
PDBsum4k11
PubMed
UniProtP12931|SRC_HUMAN Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

[Back to BioLiP]