MolNFT v1 · #113415 · protein

Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders

5AEP · Tyrosine-protein kinase JAK2: “Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders”. X-ray diffraction, 1 ligand (QUP), 2 pockets (best druggability 0.75). MolNFT v1 #113415 on…

PDB: 5AEP
Type: protein
Length: 289 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: QUP
Pockets: 2 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	289	44% helix, 20% strand	O60674

Ligands and binding sites

QUP · 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	522	0.75	0.83	53	QUP
2	78	0.31	0.73	20	empty

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

5AEP · Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative… · 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 5AEP · PDBe 5AEP · UniProt O60674

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