Structure of PDB 6cz3 Chain A Binding Site BS01

Receptor Information
>6cz3 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDAERPREEFTLCRKLGSGYFGEVFEGLWKDRVQVAIKVISRDNLLHQQM
LQSEIQAMKKLRHKHILALYAVVSVGDPVYIITELMAKGSLLELLRDSDE
KVLPVSELLDIAWQVAEGMCYLESQNYIHRDLAARNILVGENTLCKVGDF
GLARLIKEDVYLSHDHNIPYKWTAPEALSRGHYSTKSDVWSFGILLHEMF
SRGQVPYPGMSNHEAFLRVDAGYRMPCPLECPPSVHKLMLTCWCRDPEQR
PCFKALRERLSS
Ligand information
Ligand IDFLJ
InChIInChI=1S/C21H20FN7O2/c1-13-12-29-18(15-9-24-25-10-15)11-23-20(29)19(26-13)27-17-3-2-14(8-16(17)22)21(30)28-4-6-31-7-5-28/h2-3,8-12H,4-7H2,1H3,(H,24,25)(H,26,27)
InChIKeyFVUJKLFPRPTFJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cn2c(cnc2c(n1)Nc3ccc(cc3F)C(=O)N4CCOCC4)c5c[nH]nc5
ACDLabs 12.01n5c(Nc1c(cc(cc1)C(N2CCOCC2)=O)F)c4ncc(c3cnnc3)n4cc5C
CACTVS 3.385Cc1cn2c(cnc2c(Nc3ccc(cc3F)C(=O)N4CCOCC4)n1)c5c[nH]nc5
FormulaC21 H20 F N7 O2
Name(3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
ChEMBLCHEMBL1836855
DrugBank
ZINCZINC000072123421
PDB chain6cz3 Chain A Residue 9001 [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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PDB6cz3 Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R195 L197 K219 L248 L266 M267 A268 G270 L319 D330
Binding residue
(residue number reindexed from 1)		R14 L16 K38 L67 L85 M86 A87 G89 L138 D149
Annotation score1
Binding affinityMOAD: ic50=0.056uM
PDBbind-CN: -logKd/Ki=7.25,IC50=0.056uM
BindingDB: IC50=70nM
Enzymatic activity
Catalytic site (original residue number in PDB) D312 R316 N317 D330
Catalytic site (residue number reindexed from 1) D131 R135 N136 D149
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:6cz3, PDBe:6cz3, PDBj:6cz3
PDBsum6cz3
PubMed29879184
UniProtQ13882|PTK6_HUMAN Protein-tyrosine kinase 6 (Gene Name=PTK6)

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