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 | JNJ-7706621 | Ligand Info | |||
| Canonical SMILES | C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F | ||||
| InChI | 1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22) | ||||
| InChIKey | KDKUVYLMPJIGKA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 5330790 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5USY JAK2 JH1 in complex with JNJ-7706621 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
DPTQFEERHL
849 KFLQQLGKGN859 FGSVEMCRYD869 PLQDNTGEVV879 AVKKLQHSTE889 EHLRDFEREI 899 EILKSLQHDN909 IVKYKGVCYS919 AGRRNLKLIM929 EYLPYGSLRD939 YLQKHKERID 949 HIKLLQYTSQ959 ICKGMEYLGT969 KRYIHRDLAT979 RNILVENENR989 VKIGDFGLTK 999 VLPQDKEYKV1010 KESPIFWYAP1023 ESLTESKFSV1033 ASDVWSFGVV1043 LYELFTYIEK 1053 SKSPPAEFMR1063 MIGNDKQGQM1073 IVFHLIELLK1083 NNGRLPRPDG1093 CPDEIYMIMT 1103 ECWNNNVNQR1113 PSFRDLALRV1123 DQIRDNM
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| PDB ID: 6DRW JAK2 JH1 in complex with JNJ-7706621 (Crystal Form 2) | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [2] |
| PDB Sequence |
FQGDPTQFEE
846 RHLKFLQQLG856 KFGSVEMCRY868 DPLQDNTGEV878 VAVKKLQHST888 EEHLRDFERE 898 IEILKSLQHD908 NIVKYKGVCY918 SAGRRNLKLI928 MEYLPYGSLR938 DYLQKHKERI 948 DHIKLLQYTS958 QICKGMEYLG968 TKRYIHRDLA978 TRNILVENEN988 RVKIGDFGLT 998 KVLPQDKEYK1009 VKESPIFWYA1022 PESLTESKFS1032 VASDVWSFGV1042 VLYELFTYIE 1052 KSKSPPAEFM1062 RMIGNDKQGQ1072 MIVFHLIELL1082 KNNGRLPRPD1092 GCPDEIYMIM 1102 TECWNNNVNQ1112 RPSFRDLALR1122 VDQIRDNMA
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GLN854
4.322
LEU855
3.401
GLY856
4.396
LYS857
3.308
VAL863
3.199
ALA880
3.332
VAL911
4.141
MET929
3.193
GLU930
2.860
TYR931
3.201
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| PDB ID: 5USZ JAK2 JH2 in complex with JNJ-7706621 | ||||||
| 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: 5WIN JAK2 Pseudokinase in complex with JNJ7706621 | ||||||
| Method | X-ray diffraction | Resolution | 2.38 Å | Mutation | Yes | [3] |
| 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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| 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 | JAK2 JH2 Binders | ||||
| REF 3 | 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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