Structure of PDB 2of2 Chain A Binding Site BS01

Receptor Information
>2of2 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 ID547
InChIInChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
InChIKeyQUIQCYFSBGOBKE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
CACTVS 3.341C1CN(CCN1)CCNc2ccnc3oc(c4ccccc4)c(c5ccccc5)c23
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3c(ccnc3oc2c4ccccc4)NCCN5CCNCC5
FormulaC25 H26 N4 O
Name2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE;
FURANOPYRIDINE 8
ChEMBLCHEMBL392990
DrugBankDB07146
ZINCZINC000023359504
PDB chain2of2 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2of2 Discovery of novel 2,3-diarylfuro[2,3-b]pyridin-4-amines as potent and selective inhibitors of Lck: Synthesis, SAR, and pharmacokinetic properties.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L251 A271 Y318 M319 G322 N369 L371
Binding residue
(residue number reindexed from 1)		L21 A41 Y88 M89 G92 N139 L141
Annotation score1
Binding affinityMOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
BindingDB: IC50=210nM
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
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Biological Process
External links
PDB RCSB:2of2, PDBe:2of2, PDBj:2of2
PDBsum2of2
PubMed17276681
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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