8B8U: JAK2 JH2-V617F

Crystal structure of JAK2 JH2-V617F in complex with HTS-A3. Determined by X-ray diffraction at 1.5 Å resolution. Released 1 Feb 2023.

Method: X-ray diffraction
Resolution: 1.5 Å
Organism: Homo sapiens
Chains: 2
Atoms: 4,873
Mol. weight: 67.51 kDa
Ligands: T7I
Released: 1 Feb 2023

Explore 8B8U in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8B8U contains 49 α-helices and 24 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 24 helices, 12 β-strands

Element	Residues	Length	Sheet
α-helix	537-538	2
β-strand	539	1	1
α-helix	542-544	3
β-strand	545-554	10	1
β-strand	557-567	11	1
α-helix	569-571	3
β-strand	573-583	11	1
α-helix	585-590	6
α-helix	591-602	12
β-strand	609	1	2
α-helix	610-611	2
β-strand	612-615	4	1
β-strand	623-627	5	1
α-helix	628-629	2
β-strand	633	1	2
α-helix	634-640	7
α-helix	642-644	3
α-helix	647-666	20
α-helix	676-678	3
β-strand	679-683	5	2
β-strand	686	1	3
β-strand	691	1	3
α-helix	692-693	2
β-strand	694-697	4	2
α-helix	698-699	2
α-helix	709-714	6
α-helix	721-725	5
α-helix	727-729	3
α-helix	732-747	16
α-helix	759-767	9
α-helix	772-775	4
α-helix	778-780	3
α-helix	781-787	7
α-helix	792-794	3
α-helix	796-797	2
α-helix	798-807	10

Chain B: 25 helices, 12 β-strands

Element	Residues	Length	Sheet
β-strand	539	1	4
α-helix	540-541	2
α-helix	542-544	3
β-strand	545-554	10	4
β-strand	557-567	11	4
α-helix	569-571	3
β-strand	573-583	11	4
α-helix	585-590	6
α-helix	591-602	12
β-strand	609	1	5
α-helix	610-611	2
β-strand	612-615	4	4
β-strand	623-627	5	4
α-helix	628-629	2
β-strand	633	1	5
α-helix	634-640	7
α-helix	642-644	3
α-helix	647-666	20
α-helix	676-678	3
β-strand	679-683	5	5
β-strand	686	1	6
α-helix	687-689	3
β-strand	691	1	6
α-helix	692-693	2
β-strand	694-697	4	5
α-helix	698-699	2
α-helix	709-714	6
α-helix	721-725	5
α-helix	727-729	3
α-helix	732-747	16
α-helix	759-767	9
α-helix	772-775	4
α-helix	778-780	3
α-helix	781-787	7
α-helix	792-794	3
α-helix	796-797	2
α-helix	798-807	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase JAK2	A, B	protein	289	Homo sapiens	O60674 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>8B8U_1 Tyrosine-protein kinase JAK2 (chains A, B)
VFHKIRNEDLIFNESLGQGTFTKIFKGVRREVGDYGQLHETEVLLKVLDKAHRNYSESFF
EAASMMSKLSHKHLVLNYGVCFCGDENILVQEFVKFGSLDTYLKKNKNCINILWKLEVAK
QLAAAMHFLEENTLIHGNVCAKNILLIREEDRKTGNPPFIKLSDPGISITVLPKDILQER
IPWVPPECIENPKNLNLATDKWSFGTTLWEICSGGDKPLSALDSQRKLQFYEDRHQLPAP
KAAELANLINNCMDYEPDHRPSFRAIIRDLNSLFTPDLVPRGSHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
T7I	3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one	C19 H12 F3 N3 O	2

Water and common crystallization additives (GOL) are not listed.

Primary citation

Identification of Novel Small Molecule Ligands for JAK2 Pseudokinase Domain. Virtanen, A.T., Haikarainen, T., Sampathkumar, P. et al. Pharmaceuticals (Basel) (2023) 16. DOI 10.3390/ph16010075 · PubMed

Other PDB entries of the same protein (UniProt O60674 (AlphaFold model), which also has an AlphaFold model), best resolution first:

8BXH 1.3 Å, Crystal structure of JAK2 JH1 in complex with momelotinib
7LL4 1.31 Å, High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-114.
3UGC 1.34 Å, Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594
7REE 1.38 Å, High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059
8BA3 1.4 Å, Crystal structure of JAK2 JH2 in complex with Bemcentinib
8BX9 1.4 Å, Crystal structure of JAK2 JH1 in complex with ilginatinib
7TEU 1.45 Å, Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1
9TM5 1.45 Å, Crystal structure of JAK2 JH1 in complex with AT9283
4IVA 1.5 Å, JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYET…
7LL5 1.5 Å, High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to PN5-150.
7RN6 1.5 Å, High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II…
8B9E 1.5 Å, Crystal structure of JAK2 JH2-V617F in complex with Z902-A3

Browse structure collections

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