7TEU: JAK2 JH1 with type II inhibitor YLIU-04-105-1

Crystal structure of JAK2 JH1 with type II inhibitor YLIU-04-105-1. Determined by X-ray diffraction at 1.45 Å resolution. Released 21 Jun 2023.

Method: X-ray diffraction
Resolution: 1.45 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,506
Mol. weight: 37.79 kDa
Ligands: I6C
Released: 21 Jun 2023

Explore 7TEU in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7TEU contains 17 α-helices and 9 β-strands across 1 chain. 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: 17 helices, 9 β-strands

Element	Residues	Length	Sheet
α-helix	846-848	3
β-strand	849-857	9	1
β-strand	861-868	8	1
β-strand	877-884	8	1
α-helix	889-903	15
β-strand	910	1	2
α-helix	911-912	2
β-strand	913-919	7	1
β-strand	924-930	7	1
β-strand	936	1	2
α-helix	937-943	7
α-helix	945-947	3
α-helix	950-969	20
α-helix	979-981	3
β-strand	982-986	5	2
β-strand	989-992	4	2
α-helix	1017-1020	4
α-helix	1023-1028	6
α-helix	1033-1049	17
α-helix	1057-1065	9
α-helix	1072-1083	12
α-helix	1088-1091	4
α-helix	1096-1105	10
α-helix	1110-1112	3
α-helix	1114-1115	2
α-helix	1116-1130	15

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Tyrosine-protein kinase JAK2	A	protein	317	Homo sapiens	O60674 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7TEU_1 Tyrosine-protein kinase JAK2 (chains A)
MGSSHHHHHHSSGLVPRGSHMEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNT
GEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYG
SLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDF
GLTKVLPQDKEFFKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPS
FRDLALRVDQIRDNMAG

Ligands and cofactors

ID	Name	Formula	Copies
I6C	3-{(4S)-2-[(cyclopropanecarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}-N-{3-[(4-e…	C32 H34 F3 N7 O2	1

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

Primary citation

New scaffolds for type II JAK2 inhibitors overcome the acquired G993A resistance mutation. Arwood, M.L., Liu, Y., Harkins, S.K. et al. Cell Chem Biol (2023) 30:618. DOI 10.1016/j.chembiol.2023.05.007 · 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
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…
8B8U 1.5 Å, Crystal structure of JAK2 JH2-V617F in complex with HTS-A3
8B9E 1.5 Å, Crystal structure of JAK2 JH2-V617F in complex with Z902-A3

Browse structure collections

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