Structure of PDB 5h2u Chain B Binding Site BS01

Receptor Information
>5h2u Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MERPREEFTLCRKLGSGYFGEVFEGLWKDRVQVAIKVISRDNLLHQQMLQ
SEIQAMKKLRHKHILALYAVVSVGDPVYIITELMAKGSLLELLRSDEKVL
PVSELLDIAWQVAEGMCYLESQNYIHRDLAARNILVGENTLCKVGDFGLA
RLIKEDVYLSHDHNIPYKWTAPEALSRGHYSTKSDVWSFGILLHEMFSRG
QVPYPGMSNHEAFLRVDAGYRMPCPLECPPSVHKLMLTCWCRDPEQRPTF
KALRERLSSFTSHH
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 chain5h2u Chain B Residue 501 [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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PDB5h2u Co-crystal structures of PTK6: With Dasatinib at 2.24 angstrom , with novel imidazo[1,2-a]pyrazin-8-amine derivative inhibitor at 1.70 angstrom resolution
Resolution2.24 Å
Binding residue
(original residue number in PDB)		L197 A217 I218 K219 L248 I262 T264 M267 A268 G270 D330
Binding residue
(residue number reindexed from 1)		L14 A34 I35 K36 L65 I79 T81 M84 A85 G87 D146
Annotation score1
Binding affinityMOAD: ic50=7nM
BindingDB: Kd=7.8nM,IC50=5.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D312 A314 R316 N317 D330 I349
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 I165
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:5h2u, PDBe:5h2u, PDBj:5h2u
PDBsum5h2u
PubMed27993680
UniProtQ13882|PTK6_HUMAN Protein-tyrosine kinase 6 (Gene Name=PTK6)

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