Structure of PDB 3q32 Chain A Binding Site BS01

Receptor Information
>3q32 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTE
EHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRD
YLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENR
VKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
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 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

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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 G856 K857 S862 V863 A880 M929 E930 Y931 L932 G935 R980 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L16 G17 K18 S23 V24 A41 M90 E91 Y92 L93 G96 R141 N142 L144 D155
Annotation score1
Binding affinityMOAD: ic50=0.0018uM
PDBbind-CN: -logKd/Ki=8.74,IC50=1.8nM
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) D137 A139 R141 N142 D155 S177
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:3q32, PDBe:3q32, PDBj:3q32
PDBsum3q32
PubMed21282055
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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