MolNFT v1 · #168866 · protein

Human JAK2 JH1 domain in complex with ruxolitinib

6WTN · Tyrosine-protein kinase JAK2: “Human JAK2 JH1 domain in complex with ruxolitinib”. X-ray diffraction, 1 ligand (RXT), 1 pocket (best druggability 0.68). MolNFT v1 #168866 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6WTN
Type: protein
Length: 287 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: RXT
Pockets: 1 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	287	45% helix, 20% strand	O60674

Ligands and binding sites

RXT · (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile · ligand · chains A
EDO · 1,2-ethanediol · additive · 3 copies · 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	400	0.68	0.80	47	RXT

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

6WTN · Human JAK2 JH1 domain in complex with Ruxolitinib · 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 6WTN · PDBe 6WTN · UniProt O60674

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