Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T08391 | Target Info | |||
| Target Name | Janus kinase 2 (JAK-2) | ||||
| Synonyms | Tyrosine-protein kinase JAK2 | ||||
| Target Type | Successful Target | ||||
| Gene Name | JAK2 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Adenosine triphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | ZKHQWZAMYRWXGA-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 5957 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5I4N Crystal Structure of the E596A V617F Mutant JAK2 Pseudokinase Domain Bound to Mg-ATP | ||||||
| Method | X-ray diffraction | Resolution | 1.54 Å | Mutation | Yes | [1] |
| PDB Sequence |
FHKIRNEDLI
546 FNESLGQGTF556 TKIFKGVRRE566 VGDYGQLHET576 EVLLKVLDKA586 HRNYSESFFA 596 AASMMSKLSH606 KHLVLNYGVC616 FCGDENILVQ626 EFVKFGSLDT636 YLKKNKNCIN 646 ILWKLEVAKQ656 LAAAMHFLEE666 NTLIHGNVCA676 KNILLIREED686 RKTGNPPFIK 696 LSDPGISITV706 LPKDILQERI716 PWVPPECIEN726 PKNLNLATDK736 WSFGTTLWEI 746 CSGGDKPLSA756 LDSQRKLQFY766 EDRHQLPAPK776 AAELANLINN786 CMDYEPDHRP 796 SFRAIIRDLN806 SLFHH
|
|||||
|
|
LEU551
2.729
GLY552
4.819
GLN553
3.863
GLY554
2.755
THR555
2.017
THR557
1.880
ILE559
2.140
LEU579
2.535
LYS581
1.977
PHE594
4.218
VAL610
3.206
GLN626
2.097
GLU627
2.143
PHE628
2.944
|
|||||
| PDB ID: 4FVQ Crystal structure of the Jak2 pseudokinase domain (Mg-ATP-bound form) | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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
|
|||||
|
|
LEU551
3.653
GLN553
4.132
GLY554
3.448
THR555
2.680
THR557
2.676
ILE559
3.550
LEU579
3.444
LYS581
2.600
GLN626
2.830
GLU627
2.969
PHE628
3.695
VAL629
2.899
|
|||||
| PDB ID: 4FVR Crystal structure of the Jak2 pseudokinase domain mutant V617F (Mg-ATP-bound form) | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [2] |
| PDB Sequence |
VFHKIRNEDL
545 IFNESLGQGT555 FTKIFKGVRR565 EVGDYGQLHE575 TEVLLKVLDK585 AHRNYSESFF 595 EAASMMSKLS605 HKHLVLNYGV615 CFCGDENILV625 QEFVKFGSLD635 TYLKKNKNCI 645 NILWKLEVAK655 QLAWAMHFLE665 ENTLIHGNVC675 AKNILLIREE685 DRKTGNPPFI 695 KLSDPGISIT705 VLPKDILQER715 IPWVPPECIE725 NPKNLNLATD735 KWSFGTTLWE 745 ICSGGDKPLS755 ALDSQRKLQF765 YEDRHQLPAP775 KAAELANLIN785 NCMDYEPDHR 795 PSFRAIIRDL805 NSLF
|
|||||
|
|
LEU551
3.417
GLN553
4.190
GLY554
3.394
THR555
2.806
THR557
2.615
ILE559
3.557
LEU579
3.517
LYS581
2.712
VAL610
4.463
GLN626
2.707
GLU627
3.083
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Uncoupling JAK2 V617F activation from cytokine-induced signalling by modulation of JH2 AlphaC helix. Biochem J. 2016 Jun 1;473(11):1579-91. | ||||
| REF 2 | Crystal structures of the JAK2 pseudokinase domain and the pathogenic mutant V617F. Nat Struct Mol Biol. 2012 Aug;19(8):754-9. | ||||
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