Structure of PDB 3tjc Chain A Binding Site BS01

Receptor Information
>3tjc Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand ID0TP
InChIInChI=1S/C19H20N4O2S/c1-21-19(24)15-11-22-18(20)14-10-16(26-17(14)15)12-2-4-13(5-3-12)23-6-8-25-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,20,22)(H,21,24)
InChIKeyJNNQSTULXLHQBB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNC(=O)c1cnc(c2c1sc(c2)c3ccc(cc3)N4CCOCC4)N
ACDLabs 12.01O=C(c2c1sc(cc1c(nc2)N)c4ccc(N3CCOCC3)cc4)NC
CACTVS 3.370CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)N4CCOCC4
FormulaC19 H20 N4 O2 S
Name4-amino-N-methyl-2-[4-(morpholin-4-yl)phenyl]thieno[3,2-c]pyridine-7-carboxamide
ChEMBLCHEMBL1938643
DrugBank
ZINCZINC000073224652
PDB chain3tjc Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tjc Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L855 G856 Y931 L932 G935 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L13 G14 Y85 L86 G89 N135 L137 D148
Annotation score1
Binding affinityMOAD: ic50=0.031uM
PDBbind-CN: -logKd/Ki=7.51,IC50=31nM
BindingDB: IC50=3940nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D130 A132 R134 N135 D148 S170
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:3tjc, PDBe:3tjc, PDBj:3tjc
PDBsum3tjc
PubMed22087750
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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