Structure of PDB 3tjd Chain A Binding Site BS01

Receptor Information
>3tjd 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 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 A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3tjd Discovery of potent and highly selective thienopyridine janus kinase 2 inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L855 K857 G861 A880 Y931 L932 G935 L983 D994
Binding residue
(residue number reindexed from 1)		L13 K15 G19 A38 Y85 L86 G89 L137 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.00,IC50=1.0nM
BindingDB: IC50=1nM
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:3tjd, PDBe:3tjd, PDBj:3tjd
PDBsum3tjd
PubMed22087750
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

[Back to BioLiP]