Structure of PDB 5ut2 Chain A Binding Site BS01

Receptor Information
>5ut2 Chain A (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDK
AHRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLD
TYLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREE
DRKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATD
KWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLIN
NCMDYEPDHRPSFRAIIRDLNSL
Ligand information
Ligand ID3YT
InChIInChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKeyTXGKRVFSSHPBAJ-JKSUJKDBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)NC4CCCCC4N)C(=O)N
ACDLabs 12.01O=C(N)c1cnc(nc1Nc2cccc(c2)n3nccn3)NC4CCCCC4N
CACTVS 3.385N[C@H]1CCCC[C@H]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
OpenEye OEToolkits 1.7.6c1cc(cc(c1)n2nccn2)Nc3c(cnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
CACTVS 3.385N[CH]1CCCC[CH]1Nc2ncc(C(N)=O)c(Nc3cccc(c3)n4nccn4)n2
FormulaC19 H23 N9 O
Name2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-{[3-(2H-1,2,3-triazol-2-yl)phenyl]amino}pyrimidine-5-carboxamide
ChEMBLCHEMBL2177736
DrugBank
ZINCZINC000095572830
PDB chain5ut2 Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ut2 Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L551 I559 L579 F628 V629 K630 G632 S633 L680
Binding residue
(residue number reindexed from 1)		L16 I24 L44 F93 V94 K95 G97 S98 L145
Annotation score1
Binding affinityBindingDB: IC50=1750nM
Enzymatic activity
Catalytic site (original residue number in PDB) N673 K677 N678 D699
Catalytic site (residue number reindexed from 1) N138 K142 N143 D164
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5ut2, PDBe:5ut2, PDBj:5ut2
PDBsum5ut2
PubMed28626521
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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