Structure of PDB 3kxz Chain A Binding Site BS02

Receptor Information
>3kxz Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLA
EANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLT
INKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLAR
LIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHG
RIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTF
DYLRSVLEDFFTAT
Ligand information
Ligand ID925
InChIInChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36)
InChIKeyWZEJOLDIQBJKQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3cc4nccc(Nc5cccc(O)c5)n4n3
OpenEye OEToolkits 1.7.0CC1(CC(CC(N1O)(C)C)NC(=O)c2cccc(c2)c3cc4nccc(n4n3)Nc5cccc(c5)O)C
FormulaC28 H32 N6 O3
Name3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide;
N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3-hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benzamide
ChEMBLCHEMBL569078
DrugBank
ZINCZINC000045256614
PDB chain3kxz 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

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PDB3kxz Novel synthesis and structural characterization of a high-affinity paramagnetic kinase probe for the identification of non-ATP site binders by nuclear magnetic resonance.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		E249 L251 A271 K273 E288 T316 M319 E320 L371 D382
Binding residue
(residue number reindexed from 1)		E12 L14 A34 K36 E51 T79 M82 E83 L134 D145
Annotation score1
Binding affinityMOAD: ic50=0.035uM
PDBbind-CN: -logKd/Ki=7.46,IC50=35nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382 A400 F402
Catalytic site (residue number reindexed from 1) D127 R129 A131 N132 D145 A163 F165
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:3kxz, PDBe:3kxz, PDBj:3kxz
PDBsum3kxz
PubMed20038108
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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