Structure of PDB 3io7 Chain A Binding Site BS01

Receptor Information
>3io7 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSRNLKLIMEYLPYGSLRDYLQKHKE
RIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFG
LTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYE
LFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPD
EIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID1P5
InChIInChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)/t14-/m0/s1
InChIKeyDKQKJWFBAJGEBC-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02O=C(N(CC)CC)C4CCCN(c3ncnc(c1c2ncccn2nc1N)c3)C4
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)[C@H]1CCC[N@@](C1)c2cc(ncn2)c3c(nn4c3nccc4)N
CACTVS 3.352CCN(CC)C(=O)[CH]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
CACTVS 3.352CCN(CC)C(=O)[C@H]1CCCN(C1)c2cc(ncn2)c3c(N)nn4cccnc34
OpenEye OEToolkits 1.7.0CCN(CC)C(=O)C1CCCN(C1)c2cc(ncn2)c3c(nn4c3nccc4)N
FormulaC20 H26 N8 O
Name(3S)-1-[6-(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)pyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000044673537
PDB chain3io7 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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PDB3io7 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L855 K857 G858 V863 M929 L932 R980 N981 L983 D994
Binding residue
(residue number reindexed from 1)		L14 K16 G17 V20 M83 L86 R134 N135 L137 D148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,Ki=0.017uM
BindingDB: Ki=7nM,IC50=>20000nM
Enzymatic activity
Catalytic site (original residue number in PDB) M865 D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) M22 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:3io7, PDBe:3io7, PDBj:3io7
PDBsum3io7
PubMed19857967
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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