8BM2: JAK2 JH1

Crystal structure of JAK2 JH1 in complex with gandotinib. Determined by X-ray diffraction at 1.5 Å resolution. Released 22 Nov 2023.

Method: X-ray diffraction
Resolution: 1.5 Å
Organism: Homo sapiens
Chains: 2
Atoms: 5,620
Mol. weight: 75.59 kDa
Ligands: QQC
Released: 22 Nov 2023

Explore 8BM2 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8BM2 contains 42 α-helices and 26 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: 21 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	836-838	3
α-helix	846-848	3
β-strand	849-858	10	1
β-strand	861-868	8	1
β-strand	877-883	7	1
α-helix	889-904	16
β-strand	910	1	2
α-helix	911-912	2
β-strand	913-917	5	1
α-helix	919-922	4
β-strand	926-930	5	1
β-strand	936	1	2
α-helix	937-943	7
α-helix	945-947	3
α-helix	950-969	20
β-strand	972-973	2	3
α-helix	979-981	3
β-strand	982-986	5	2
β-strand	989-992	4	2
α-helix	995-997	3
β-strand	999-1000	2	3
α-helix	1001-1002	2
β-strand	1008-1009	2	4
α-helix	1018-1020	3
α-helix	1023-1028	6
β-strand	1030-1031	2	4
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	1116-1129	14

Chain B: 21 helices, 13 β-strands

Element	Residues	Length	Sheet
α-helix	836-838	3
α-helix	846-848	3
β-strand	849-858	10	5
β-strand	861-868	8	5
β-strand	877-883	7	5
α-helix	889-903	15
β-strand	910	1	6
α-helix	911-912	2
β-strand	913-917	5	5
α-helix	919-922	4
β-strand	926-930	5	5
β-strand	936	1	6
α-helix	937-944	8
α-helix	945-947	3
α-helix	950-969	20
β-strand	972-973	2	7
α-helix	979-981	3
β-strand	982-986	5	6
β-strand	989-992	4	6
α-helix	995-997	3
β-strand	999-1000	2	7
α-helix	1001-1002	2
β-strand	1008-1009	2	8
α-helix	1018-1020	3
α-helix	1023-1028	6
β-strand	1030-1031	2	8
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	1116-1129	14

Molecules and chains

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

Sequence of entity 1 (A, B), FASTA

>8BM2_1 Tyrosine-protein kinase JAK2 (chains A, B)
MGHHHHHHSSGVDLGTENLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNT
GEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYG
SLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDF
GLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSK
SPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPS
FRDLALRVDQIRDNMAG

Ligands and cofactors

ID	Name	Formula	Copies
QQC	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazo…	C23 H25 Cl F N7 O	2

Primary citation

Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. Miao, Y., Virtanen, A., Zmajkovic, J. et al. J Med Chem (2024) 67:10012-10024. DOI 10.1021/acs.jmedchem.4c00197 · 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…
8B8U 1.5 Å, Crystal structure of JAK2 JH2-V617F in complex with HTS-A3

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