MolNFT v1 · #186456 · protein

High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059

7REE · Tyrosine-protein kinase JAK2: “High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059”. X-ray diffraction, 1 ligand (4LY), 1 pocket (best druggability 0.67). MolNFT v1 #186456 on GenesisL1: 3D…

PDB: 7REE
Type: protein
Length: 291 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase JAK2
EC: 2.7.10.2
UniProt: O60674
Ligands: 4LY
Pockets: 1 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	291	45% helix, 19% strand	O60674

Ligands and binding sites

4LY · [3-(4-{2-[3,5-difluoro-4-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H-pyrazol-1-yl)-1-(ethanesulfonyl) azetidin-3-yl]acetonitrile · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	464	0.67	0.79	47	4LY

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

7REE · High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to YM2-059 · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt O60674
Elsewhere: RCSB PDB 7REE · PDBe 7REE · UniProt O60674

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