Structure of PDB 7ll5 Chain A Binding Site BS01

Receptor Information
>7ll5 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]
DPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDGEVVAVKKLQHSTEEH
LRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYL
QKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVK
IGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFG
VVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRP
DGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG
Ligand information
Ligand IDY5G
InChIInChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34)
InChIKeyVEXRNZJDEGTDGD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CC(C1)(CC#N)n2cc(cn2)c3c4cc[nH]c4nc(n3)Nc5ccc(cc5)C6CCN(CC6)C
CACTVS 3.385CC[S](=O)(=O)N1CC(CC#N)(C1)n2cc(cn2)c3nc(Nc4ccc(cc4)C5CCN(C)CC5)nc6[nH]ccc36
ACDLabs 12.01c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
FormulaC28 H33 N9 O2 S
Name{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
ChEMBL
DrugBank
ZINC
PDB chain7ll5 Chain A Residue 1202 [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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PDB7ll5 High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L855 G856 K857 V863 A880 M929 E930 Y931 L932 G935 R980 N981 L983 G993 D994
Binding residue
(residue number reindexed from 1)		L16 G17 K18 V24 A39 M88 E89 Y90 L91 G94 R139 N140 L142 G152 D153
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ll5, PDBe:7ll5, PDBj:7ll5
PDBsum7ll5
PubMed
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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