Structure of PDB 4y8d Chain B Binding Site BS01

Receptor Information
>4y8d Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFVGQTVELGELRLRVRRVLAEGGFAFVYEAQDVGSGREYALKRLLSNEE
EKNRAIIQEVCFMKKLSGHPNIVQFCSAASIGKEESDTGQAEFLLLTELC
KGQLVEFLKKMESRGPLSCDTVLKIFYQTCRAVQHMHRQKPPIIHRDLKV
ENLLLSNQGTIKLCDFGSATTISHYPYSNFPIGEKQDIWALGCILYLLCF
RQHPFSIPPHDTQYTVFHSLIRAMLQVNPEERLSIAEVVHQLQEIAAARN
VNPKSPITELLE
Ligand information
Ligand ID49J
InChIInChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3
InChIKeyAAUCXXCMBFZYRT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1N)c2cc3c(c(sn3)N4CCOCC4)nc2
ACDLabs 12.01n1cc(cc2nsc(c12)N3CCOCC3)c4ccc(N)c(OC)c4
CACTVS 3.385COc1cc(ccc1N)c2cnc3c(snc3c2)N4CCOCC4
FormulaC17 H18 N4 O2 S
Name2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline
ChEMBLCHEMBL3425867
DrugBank
ZINCZINC000223272034
PDB chain4y8d Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y8d Selective Inhibitors of Cyclin G Associated Kinase (GAK) as Anti-Hepatitis C Agents.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L46 A67 T123 C126 K127 G128 L180
Binding residue
(residue number reindexed from 1)		L20 A41 T97 C100 K101 G102 L154
Annotation score1
Binding affinityMOAD: Kd=0.0089uM
BindingDB: Kd=8.9nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:4y8d, PDBe:4y8d, PDBj:4y8d
PDBsum4y8d
PubMed25822739
UniProtO14976|GAK_HUMAN Cyclin-G-associated kinase (Gene Name=GAK)

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