Structure of PDB 6g3c Chain A Binding Site BS01

Receptor Information
>6g3c Chain A (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKA
HRNYSESFFEAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLDT
YLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREED
RKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDK
WSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINN
CMDYEPDHRPSFRAIIRDLNSL
Ligand information
Ligand IDEKT
InChIInChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25)
InChIKeyOBURZOUEBBWMPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CCN1c2c(cnc(n2)Nc3cc(c(c(c3)F)O)F)N(C(=O)C1(C)C)C
CACTVS 3.385CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
FormulaC20 H25 F2 N5 O2
Name2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
ChEMBL
DrugBank
ZINC
PDB chain6g3c Chain A Residue 901 [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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PDB6g3c Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L551 G552 L579 K581 Q626 E627 F628 V629 G632 K677 S698
Binding residue
(residue number reindexed from 1)		L15 G16 L43 K45 Q90 E91 F92 V93 G96 K141 S162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.91,IC50=123nM
Enzymatic activity
Catalytic site (original residue number in PDB) N673 K677 N678 D699
Catalytic site (residue number reindexed from 1) N137 K141 N142 D163
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:6g3c, PDBe:6g3c, PDBj:6g3c
PDBsum6g3c
PubMed30763067
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

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