Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T87554 | Target Info | |||
| Target Name | HUMAN janus kinase 2 (JAK-2) | ||||
| Synonyms | Tyrosine-protein kinase JAK2 | ||||
| Gene Name | JAK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | AT9283 | Ligand Info | |||
| Canonical SMILES | C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5 | ||||
| InChI | 1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27) | ||||
| InChIKey | LOLPPWBBNUVNQZ-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 135398495 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5UT0 JAK2 JH2 in complex with AT9283 | ||||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFE 596 AASMMSKLSH606 KHLVLNYGVC616 VCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SL
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| PDB ID: 5WIM JAK2 Pseudokinase in complex with AT9283 | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [2] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CVCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
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| PDB ID: 6D2I JAK2 Pseudokinase V617F in complex with AT9283 | ||||||
| Method | X-ray diffraction | Resolution | 3.19 Å | Mutation | Yes | [2] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CFCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAAAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSL
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett. 2017 May 17;8(6):618-621. | ||||
| REF 2 | Discovery and Structural Characterization of ATP-Site Ligands for the Wild-Type and V617F Mutant JAK2 Pseudokinase Domain. ACS Chem Biol. 2019 Apr 19;14(4):587-593. | ||||
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