Structure of PDB 5wik Chain B Binding Site BS01

Receptor Information
>5wik Chain B (length=274) 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
NCMDYEPDHRPSFRAIIRDLNSLF
Ligand information
Ligand ID584
InChIInChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKeyDTEKTGDVSARYDS-LLVKDONJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 1.9.2C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
CACTVS 3.385CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
ACDLabs 12.01c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C
OpenEye OEToolkits 1.9.2CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
FormulaC19 H23 F2 N5 O2
Name(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
ChEMBLCHEMBL3604889
DrugBank
ZINCZINC000033359423
PDB chain5wik Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5wik Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L551 G552 L579 K581 E627 F628 V629 K630 G632 L680 S698
Binding residue
(residue number reindexed from 1)		L16 G17 L44 K46 E92 F93 V94 K95 G97 L145 S163
Annotation score1
Binding affinityBindingDB: Kd=620nM
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:5wik, PDBe:5wik, PDBj:5wik
PDBsum5wik
PubMed30763067
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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