Structure of PDB 2zyb Chain A Binding Site BS01

Receptor Information
>2zyb 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 IDKSL
InChIInChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
InChIKeyKKYYLKPGILUPOA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n2cc(n1c(cnc1)c2Nc3c(cccc3C)C)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cncn3c(cn2)c4ccccc4)C
CACTVS 3.341Cc1cccc(C)c1Nc2ncc(n3cncc23)c4ccccc4
FormulaC20 H18 N4
NameN-(2,6-dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
ChEMBLCHEMBL223873
DrugBankDB08056
ZINC
PDB chain2zyb Chain A Residue 511 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zyb The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A271 T316 L371
Binding residue
(residue number reindexed from 1)		A41 T86 L141
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: 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

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Molecular Function
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Biological Process
External links
PDB RCSB:2zyb, PDBe:2zyb, PDBj:2zyb
PDBsum2zyb
PubMed18977146
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

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