Structure of PDB 2zm1 Chain A Binding Site BS01

Receptor Information
>2zm1 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 IDKSF
InChIInChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
InChIKeyNNBICZMPIJMWGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccccc1Nc2ncc(n3cncc23)c4ccccc4
ACDLabs 10.04Clc1ccccc1Nc3ncc(n2c3cnc2)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cnc(c3n2cnc3)Nc4ccccc4Cl
FormulaC18 H13 Cl N4
NameN-(2-chlorophenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
ChEMBLCHEMBL462228
DrugBankDB08055
ZINCZINC000039033939
PDB chain2zm1 Chain A Residue 513 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2zm1 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
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A271 K273 E288 M292 T316 M319 L371
Binding residue
(residue number reindexed from 1)		A41 K43 E58 M62 T86 M89 L141
Annotation score1
Binding affinityMOAD: ic50=220nM
PDBbind-CN: -logKd/Ki=6.66,IC50=220nM
BindingDB: IC50=220nM
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:2zm1, PDBe:2zm1, PDBj:2zm1
PDBsum2zm1
PubMed18977146
UniProtP06239|LCK_HUMAN Tyrosine-protein kinase Lck (Gene Name=LCK)

[Back to BioLiP]