Structure of PDB 2b7a Chain B Binding Site BS01

Receptor Information
>2b7a 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
CPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDQMAG
Ligand information
Ligand IDIZA
InChIInChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKeyVNDWQCSOSCCWIP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4NC=Cc3c1c(nc(n1)C(C)(C)C)c2ccc(F)cc2c34
CACTVS 3.341CC(C)(C)c1[nH]c2c3C=CNC(=O)c3c4cc(F)ccc4c2n1
OpenEye OEToolkits 1.5.0CC(C)(C)c1[nH]c2c3c(c4cc(ccc4c2n1)F)C(=O)NC=C3
FormulaC18 H16 F N3 O
Name2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE;
2-(1,1-DIMETHYLETHYL)9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLIN-7-ONE
ChEMBLCHEMBL21156
DrugBankDB04716
ZINCZINC000012504479
PDB chain2b7a Chain B Residue 2002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2b7a The structural basis of Janus kinase 2 inhibition by a potent and specific pan-Janus kinase inhibitor.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L855 K857 V863 A880 M929 Y931 L932 G935 L983
Binding residue
(residue number reindexed from 1)		L16 K18 V24 A41 M86 Y88 L89 G92 L140
Annotation score1
Binding affinityMOAD: ic50=1nM
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) 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2b7a, PDBe:2b7a, PDBj:2b7a
PDBsum2b7a
PubMed16174768
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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