Structure of PDB 3q32 Chain B Binding Site BS01

Receptor Information
>3q32 Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHS
TEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSL
RDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENE
NRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDV
WSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGR
LPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAGH
Ligand information
Ligand IDJ2I
InChIInChI=1S/C23H24F2N8O2/c1-14-10-20(29-28-14)26-22-19-4-3-5-33(19)30-23(27-22)32-8-6-31(7-9-32)21(34)13-16-17(24)11-15(35-2)12-18(16)25/h3-5,10-12H,6-9,13H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyCFXACTJFCDMPJK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cc1cc([nH]n1)Nc2c3cccn3nc(n2)N4CCN(CC4)C(=O)Cc5c(cc(cc5F)OC)F
CACTVS 3.370COc1cc(F)c(CC(=O)N2CCN(CC2)c3nn4cccc4c(Nc5[nH]nc(C)c5)n3)c(F)c1
ACDLabs 12.01Fc1cc(OC)cc(F)c1CC(=O)N5CCN(c3nc(Nc2cc(nn2)C)c4cccn4n3)CC5
FormulaC23 H24 F2 N8 O2
Name2-(2,6-difluoro-4-methoxyphenyl)-1-(4-{4-[(3-methyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}piperazin-1-yl)ethanone
ChEMBLCHEMBL1615027
DrugBank
ZINCZINC000064746684
PDB chain3q32 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3q32 Pyrrolo[1,2-f]triazines as JAK2 inhibitors: Achieving potency and selectivity for JAK2 over JAK3.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L855 S862 V863 A880 K882 E930 Y931 L932 G935 R980 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L18 S25 V26 A43 K45 E93 Y94 L95 G98 R143 N144 L146 D157
Annotation score1
Binding affinityMOAD: ic50=0.0018uM
BindingDB: IC50=1.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) D139 A141 R143 N144 D157 S179
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
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Biological Process
External links
PDB RCSB:3q32, PDBe:3q32, PDBj:3q32
PDBsum3q32
PubMed21282055
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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