Structure of PDB 7jyq Chain A Binding Site BS01

Receptor Information
>7jyq 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
HRNYSESFFEAASMMSKLSHKHLVLNYGVCVCGDENILVQEFVKFGSLDT
YLKKNKNCINILWKLEVAKQLAAAMHFLEENTLIHGNVCAKNILLIREED
RKTGNPPFIKLSDPGISITVLPKDILQERIPWVPPECIENPKNLNLATDK
WSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAPKAAELANLINN
CMDYEPDHRPSFRAIIRDLNSL
Ligand information
Ligand IDVPJ
InChIInChI=1S/C17H19FN8OS2/c18-10-3-5-11(6-4-10)21-15-23-13(22-14(19)24-15)9-28-17-26-25-16(29-17)20-8-12-2-1-7-27-12/h3-6,12H,1-2,7-9H2,(H,20,25)(H3,19,21,22,23,24)
InChIKeyYMCUEXLWILKXTO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1Nc2nc(nc(n2)N)CSc3nnc(s3)NCC4CCCO4)F
CACTVS 3.385Nc1nc(CSc2sc(NCC3CCCO3)nn2)nc(Nc4ccc(F)cc4)n1
ACDLabs 12.01c2(NCC1CCCO1)nnc(s2)SCc4nc(Nc3ccc(cc3)F)nc(n4)N
FormulaC17 H19 F N8 O S2
NameN~2~-(4-fluorophenyl)-6-{[(5-{[(oxolan-2-yl)methyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1,3,5-triazine-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain7jyq Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7jyq Indoloxytriazines as binding molecules for the JAK2 JH2 pseudokinase domain and its V617F variant
Resolution1.85942 Å
Binding residue
(original residue number in PDB)		L551 L579 F628 V629 K630 G632 S633 L680
Binding residue
(residue number reindexed from 1)		L15 L43 F92 V93 K94 G96 S97 L144
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jyq, PDBe:7jyq, PDBj:7jyq
PDBsum7jyq
PubMed
UniProtO60674|JAK2_HUMAN Tyrosine-protein kinase JAK2 (Gene Name=JAK2)

[Back to BioLiP]