Structure of PDB 7ree Chain A Binding Site BS01

Receptor Information
>7ree Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFARDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDGEVVAVKKLQHS
TEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSL
RDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENE
NRVKIGDFGLTKVLPQDKEYYKVKEPSPIFWYAPESLTESKFSVASDVWS
FGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLP
RPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
Ligand information
Ligand ID4LY
InChIInChI=1S/C28H29F2N9O2S/c1-3-42(40,41)38-16-28(17-38,7-8-31)39-15-19(14-33-39)25-21-4-9-32-26(21)36-27(35-25)34-20-12-22(29)24(23(30)13-20)18-5-10-37(2)11-6-18/h4-5,9,12-15H,3,6-7,10-11,16-17H2,1-2H3,(H2,32,34,35,36)
InChIKeyMXGPFEUZRMBECL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5cc(c(c(c5)F)C6=CCN(CC6)C)F
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4cc(F)c(c(F)c4)C5=CCN(C)CC5)nc6[nH]ccc36
ACDLabs 12.01O=S(=O)(CC)N1CC(C1)(CC#N)n1ncc(c1)c1nc(Nc2cc(F)c(C3=CCN(C)CC3)c(F)c2)nc2[NH]ccc21
FormulaC28 H29 F2 N9 O2 S
Name[3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl)azetidin-3-yl]acetonitrile
ChEMBL
DrugBank
ZINC
PDB chain7ree 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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PDB7ree High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059.
Resolution1.38 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 G858 V863 A880 M929 E930 Y931 L932 G935 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L20 G21 K22 G23 V28 A43 M92 E93 Y94 L95 G98 R143 N144 L146 G156 D157
Annotation score1
Enzymatic activity
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:7ree, PDBe:7ree, PDBj:7ree
PDBsum7ree
PubMed
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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