Structure of PDB 3tjc Chain B Binding Site BS01

Receptor Information
>3tjc Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSNLKLIMEYLPYGSLRDYLQK
HKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIG
DFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVV
LYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDG
CPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
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 B 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 G858 V863 Y931 L932 P933 G935 L983
Binding residue
(residue number reindexed from 1)		L16 G19 V24 Y88 L89 P90 G92 L140
Annotation score1
Binding affinityMOAD: ic50=0.031uM
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) D133 A135 R137 N138 D151 S173
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:3tjc, PDBe:3tjc, PDBj:3tjc
PDBsum3tjc
PubMed22087750
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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