4IVA: JAK2 kinase

JAK2 kinase (JH1 domain) in complex with the inhibitor TRANS-4-[(8AS)-2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(8AH)-YL]CYCLOHEXANECARBONITRILE. Determined by X-ray diffraction at 1.5 Å resolution. Released 22 May 2013.

Method: X-ray diffraction
Resolution: 1.5 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,771
Mol. weight: 35.65 kDa
Ligands: 1J5
Released: 22 May 2013

Explore 4IVA in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4IVA contains 20 α-helices and 14 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: 20 helices, 14 β-strands

Element	Residues	Length	Sheet
β-strand	843	1	1
α-helix	846-848	3
β-strand	849-858	10	1
β-strand	861-868	8	1
α-helix	876	1
β-strand	877-884	8	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	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
β-strand	999-1000	2	3
α-helix	1001-1002	2
β-strand	1007-1009	3	4
α-helix	1018-1020	3
α-helix	1023-1028	6
β-strand	1030-1032	3	4
α-helix	1033-1048	16
α-helix	1053-1055	3
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	protein	300	Homo sapiens	O60674 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4IVA_1 Tyrosine-protein kinase JAK2 (chains A)
SGAFEDRDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHL
RDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIK
LLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKE
PGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQ
MIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG

Ligands and cofactors

ID	Name	Formula	Copies
1J5	trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cy…	C17 H19 N5 O	1

Primary citation

Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. Zak, M., Hurley, C.A., Ward, S.I. et al. J Med Chem (2013) 56:4764-4785. DOI 10.1021/jm4004895 · 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
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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