Structure of PDB 3tjd Chain B Binding Site BS01

Receptor Information
>3tjd 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 ID6TP
InChIInChI=1S/C19H22N4O3S2/c1-19(2,3)23-28(25,26)12-7-5-11(6-8-12)15-9-13-16(27-15)14(18(24)21-4)10-22-17(13)20/h5-10,23H,1-4H3,(H2,20,22)(H,21,24)
InChIKeyFVVCSMCEMMLEGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)[S](=O)(=O)NC(C)(C)C
ACDLabs 12.01O=S(=O)(NC(C)(C)C)c3ccc(c2sc1c(cnc(c1c2)N)C(=O)NC)cc3
OpenEye OEToolkits 1.7.2CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2cc3c(s2)c(cnc3N)C(=O)NC
FormulaC19 H22 N4 O3 S2
Name4-amino-2-[4-(tert-butylsulfamoyl)phenyl]-N-methylthieno[3,2-c]pyridine-7-carboxamide
ChEMBLCHEMBL1938654
DrugBank
ZINCZINC000073224615
PDB chain3tjd 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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PDB3tjd Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L855 G858 Y931 L932 P933 G935 N981 L983
Binding residue
(residue number reindexed from 1)		L16 G19 Y88 L89 P90 G92 N138 L140
Annotation score1
Binding affinityBindingDB: IC50=1nM
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:3tjd, PDBe:3tjd, PDBj:3tjd
PDBsum3tjd
PubMed22087750
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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