Structure of PDB 1qpe Chain A Binding Site BS01

Receptor Information
>1qpe Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSM
SPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKT
PSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKI
ADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILL
TEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKER
PEDRPTFDYLRSVLEDFFTAT
Ligand information
Ligand IDPP2
InChIInChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
InChIKeyPBBRWFOVCUAONR-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
CACTVS 3.341CC(C)(C)n1[nH+]c(c2ccc(Cl)cc2)c3c(N)ncnc13
OpenEye OEToolkits 1.5.0CC(C)(C)n1c2c(c([nH+]1)c3ccc(cc3)Cl)c(ncn2)N
FormulaC15 H17 Cl N5
Name1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
ChEMBL
DrugBankDB03023
ZINC
PDB chain1qpe Chain A Residue 1904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qpe Structural analysis of the lymphocyte-specific kinase Lck in complex with non-selective and Src family selective kinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A271 K273 E288 T316 M319 L371
Binding residue
(residue number reindexed from 1)		A41 K43 E58 T86 M89 L141
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D364 R366 A368 N369 D382 A400 F402
Catalytic site (residue number reindexed from 1) D134 R136 A138 N139 D152 A170 F172
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:1qpe, PDBe:1qpe, PDBj:1qpe
PDBsum1qpe
PubMed10404594
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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