Structure of PDB 3iok Chain A Binding Site BS01

Receptor Information
>3iok Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLR
DFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQK
HKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIG
DFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVV
LYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDG
CPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID1P6
InChIInChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m0/s1
InChIKeyPNFXHJHLWYEAPD-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H](c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
ACDLabs 11.02Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3nc2N)c4)C
OpenEye OEToolkits 1.7.0CC(c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
CACTVS 3.352C[CH](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
CACTVS 3.352C[C@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
FormulaC18 H16 F N7
Name3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000044674034
PDB chain3iok Chain A Residue 1201 [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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PDB3iok 2-Aminopyrazolo[1,5-a]pyrimidines as potent and selective inhibitors of JAK2.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 V863 A880 M929 L932 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L14 G15 K16 V20 A37 M86 L89 R137 N138 L140 G150 D151
Annotation score1
Binding affinityMOAD: Ki=0.0002uM
PDBbind-CN: -logKd/Ki=7.96,Ki=0.011uM
Enzymatic activity
Catalytic site (original residue number in PDB) M865 D976 A978 R980 N981 D994 S1016
Catalytic site (residue number reindexed from 1) M22 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

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Molecular Function
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Biological Process
External links
PDB RCSB:3iok, PDBe:3iok, PDBj:3iok
PDBsum3iok
PubMed19857967
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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