Structure of PDB 2zva Chain A Binding Site BS01

Receptor Information
>2zva Chain A (length=261) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAWEIPRESIKLVKKLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAF
LEEANLMKTLQHDKLVRLYAVVTKEEPIYIITEFMAKGSLLDFLKSDEGG
KVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFG
LARVIETAREGAKFPIKWTAPEAINFGCFTIKSNVWSFGILLYEIVTYGK
IPYPGRTNADVMSALSQGYRMPRMENCPDELYDIMKMCWKEKAEERPTFD
YLQSVLDDFYT
Ligand information
Ligand ID1N1
InChIInChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKeyZBNZXTGUTAYRHI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
ACDLabs 12.01Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
CACTVS 3.370Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
FormulaC22 H26 Cl N7 O2 S
NameN-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE;
Dasatinib
ChEMBLCHEMBL1421
DrugBankDB01254
ZINCZINC000003986735
PDB chain2zva 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

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PDB2zva Crystal Structures of the Lyn Protein Tyrosine Kinase Domain in Its Apo- and Inhibitor-bound State
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L253 A273 K275 E290 M294 V303 I317 T319 M322 A323 G325 L374 A384
Binding residue
(residue number reindexed from 1)		L16 A36 K38 E53 M57 V66 I80 T82 M85 A86 G88 L137 A147
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
Enzymatic activity
Catalytic site (original residue number in PDB) D367 R369 A371 N372 D385 F405
Catalytic site (residue number reindexed from 1) D130 R132 A134 N135 D148 F164
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:2zva, PDBe:2zva, PDBj:2zva
PDBsum2zva
PubMed18984583
UniProtP25911|LYN_MOUSE Tyrosine-protein kinase Lyn (Gene Name=Lyn)

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