Structure of PDB 3fup Chain A Binding Site BS01

Receptor Information
>3fup 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
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDQMAG
Ligand information
Ligand IDMI1
InChIInChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
InChIKeyUJLAWZDWDVHWOW-YPMHNXCESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
OpenEye OEToolkits 1.5.0CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N
CACTVS 3.341C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
ACDLabs 10.04N#CCC(=O)N3CC(N(c1ncnc2c1ccn2)C)C(C)CC3
FormulaC16 H20 N6 O
Name3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile;
CP-690,550
ChEMBLCHEMBL221959
DrugBankDB08895
ZINCZINC000003818808
PDB chain3fup 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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PDB3fup Dissecting specificity in the Janus kinases: the structures of JAK-specific inhibitors complexed to the JAK1 and JAK2 protein tyrosine kinase domains.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 G861 V863 A880 Y931 L932 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L13 G14 K15 G16 G19 V21 A38 Y85 L86 L137 G147 D148
Annotation score1
Binding affinityMOAD: ic50=21.7nM
PDBbind-CN: -logKd/Ki=7.66,IC50=21.7nM
BindingDB: IC50=77nM,EC50=93nM,Kd=5nM,Ki=0.700000nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3fup, PDBe:3fup, PDBj:3fup
PDBsum3fup
PubMed19361440
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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