Structure of PDB 2of4 Chain A Binding Site BS01

Receptor Information
>2of4 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 ID979
InChIInChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
InChIKeyPTILEOLOGGMFCS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NCCN5CCNCC5
ACDLabs 10.04n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
CACTVS 3.341C1CN(CCN1)CCNc2ncnc3oc(c4ccccc4)c(c5ccccc5)c23
FormulaC24 H25 N5 O
Name5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE;
FURANOPYRIDIMIDINE 1
ChEMBLCHEMBL247272
DrugBankDB07297
ZINCZINC000023359501
PDB chain2of4 Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2of4 Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: Synthesis, SAR, and pharmacokinetic properties.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L251 V259 A271 Y318 M319 G322 A368 L371
Binding residue
(residue number reindexed from 1)		L21 V29 A41 Y88 M89 G92 A138 L141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.09,IC50=81nM
BindingDB: IC50=81nM
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:2of4, PDBe:2of4, PDBj:2of4
PDBsum2of4
PubMed17276681
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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